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

• ChemBase编号: 351710
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1)OC
• InChI: InChI=1S/C24H29N5O4/c1-31-19-14-21(33-3)20(32-2)13-18(19)16-28-10-9-22-26-27-23(29(22)12-11-28)15-25-24(30)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,25,30)
• InChIKey: KFDMWMWRQIAXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-{[7-(2,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.35116026
• LogD (pH = 7.4): 1.1205808
• Log P: 1.3214664
• 摩尔折射率: 126.6427 cm^3
• 极化性: 47.541588 Å^3
• 极化表面积: 90.74 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: 0.93
• LOG S: -3.93
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5