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

• ChemBase编号: 375827
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H32N6O4/c1-33-20-8-7-19(24(34-2)25(20)35-3)17-30-12-10-21-28-29-22(31(21)14-13-30)16-27-23(32)9-6-18-5-4-11-26-15-18/h4-5,7-8,11,15H,6,9-10,12-14,16-17H2,1-3H3,(H,27,32)
• InChIKey: MYDGHLKNCCJPAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.952028
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2672653
• LogD (pH = 7.4): 0.31403998
• Log P: 0.5285281
• 摩尔折射率: 133.1382 cm^3
• 极化性: 50.55057 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.69
• LOG S: -3.22
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 7