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编号: 489899
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 9.323753
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.83680445
• LogD (pH = 7.4): 0.9211336
• Log P: 1.5985245
• 摩尔折射率: 131.7078 cm^3
• 极化性: 49.573063 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.95
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6