N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide

• ChemBase ID: 391828
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(/C=C/CN2CCc3n(CC2)c(nn3)C(C(C)C)NC(=O)c2ccccn2)ccc1O
• InChI: InChI=1S/C26H32N6O3/c1-18(2)24(28-26(34)20-8-4-5-12-27-20)25-30-29-23-11-14-31(15-16-32(23)25)13-6-7-19-9-10-21(33)22(17-19)35-3/h4-10,12,17-18,24,33H,11,13-16H2,1-3H3,(H,28,34)/b7-6+
• InChIKey: YTLQFPPMLHTMAE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• Synonyms: N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.991436
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.76312745
• LogD (pH = 7.4): 2.309855
• Log P: 2.5675967
• Molar Refractivity: 136.9764 cm^3
• Polarizability: 51.247444 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.91
• LOG S: -4.99
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6