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

• ChemBase编号: 493777
• 分子式: C23H27ClN6O3
• 平均质量: 470.95188
• 单一同位素质量: 470.18331643
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C23H27ClN6O3/c1-32-18-6-5-17(21(24)22(18)33-2)15-29-11-8-20-28-27-19(30(20)13-12-29)7-10-26-23(31)16-4-3-9-25-14-16/h3-6,9,14H,7-8,10-13,15H2,1-2H3,(H,26,31)
• InChIKey: IRKQNFKVXOBVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1254593
• LogD (pH = 7.4): 0.59692585
• Log P: 1.1025227
• 摩尔折射率: 127.5268 cm^3
• 极化性: 47.895878 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 0.49
• LOG S: -3.96
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6