N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 467072
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(n2c(nn1)CCN(Cc1c(O)cccc1)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: O=C(c1cccnc1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1O)C
• InChI: InChI=1S/C21H24N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,28H,8,10-12,14H2,1H3,(H,23,29)
• InChIKey: IPJQEDUJNKVSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-{1-[7-(2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.169064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1463416
• LogD (pH = 7.4): -0.46357134
• Log P: 0.13933094
• Molar Refractivity: 111.571 cm^3
• Polarizability: 41.527634 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.12
• LOG S: -3.41
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5