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

• ChemBase编号: 472507
• 分子式: C22H26N6O4
• 平均质量: 438.47964
• 单一同位素质量: 438.20155334
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2ccncc2)cc(c1O)OC
• InChI: InChI=1S/C22H26N6O4/c1-31-17-11-15(12-18(32-2)21(17)29)14-27-8-5-19-25-26-20(28(19)10-9-27)13-24-22(30)16-3-6-23-7-4-16/h3-4,6-7,11-12,29H,5,8-10,13-14H2,1-2H3,(H,24,30)
• InChIKey: LUQBBSYMGQEWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-{[7-(4-hydroxy-3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 9.336509
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3079803
• LogD (pH = 7.4): -0.58282584
• Log P: -0.2361013
• 摩尔折射率: 120.0035 cm^3
• 极化性: 44.765682 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -0.5
• LOG S: -3.1
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5