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

• ChemBase编号: 491259
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C)OC
• InChI: InChI=1S/C27H35N5O4/c1-19(28-26(33)11-10-20-8-6-5-7-9-20)27-30-29-25-12-13-31(14-15-32(25)27)18-21-16-23(35-3)24(36-4)17-22(21)34-2/h5-9,16-17,19H,10-15,18H2,1-4H3,(H,28,33)
• InChIKey: SSMGLVICDMUFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.857739
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.66851133
• LogD (pH = 7.4): 2.123928
• Log P: 2.3149648
• 摩尔折射率: 139.789 cm^3
• 极化性: 53.270123 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.5
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7