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

• ChemBase ID: 489899
• Molecular Formular: C25H32N6O3
• Molecular Mass: 464.55998
• Monoisotopic Mass: 464.25358891
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)O)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C25H32N6O3/c1-17(2)14-20(27-25(33)18-7-5-10-26-15-18)24-29-28-22-9-11-30(12-13-31(22)24)16-19-6-4-8-21(34-3)23(19)32/h4-8,10,15,17,20,32H,9,11-14,16H2,1-3H3,(H,27,33)
• InChIKey: RFHAFSYRXRUACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.323753
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.83680445
• LogD (pH = 7.4): 0.9211336
• Log P: 1.5985245
• Molar Refractivity: 131.7078 cm^3
• Polarizability: 49.573063 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: 1.42
• LOG S: -3.95
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6