N-(2-{7-[(3,4,5-trimethoxyphenyl)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: 383749
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCNC(=O)c2cccnc2)cc(c1OC)OC
• InChI: InChI=1S/C24H30N6O4/c1-32-19-13-17(14-20(33-2)23(19)34-3)16-29-10-7-22-28-27-21(30(22)12-11-29)6-9-26-24(31)18-5-4-8-25-15-18/h4-5,8,13-15H,6-7,9-12,16H2,1-3H3,(H,26,31)
• InChIKey: UNEULVKBKFOQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxybenzyl)-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.9295594
• LogD (pH = 7.4): -0.19628653
• Log P: 0.34080678
• 摩尔折射率: 129.1852 cm^3
• 极化性: 48.505905 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.42
• LOG S: -3.81
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6