N-(1-{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)-3-phenylpropanamide

• ChemBase编号: 418755
• 分子式: C26H32ClN5O3
• 平均质量: 498.01698
• 单一同位素质量: 497.21936759
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H32ClN5O3/c1-18(28-23(33)12-9-19-7-5-4-6-8-19)26-30-29-22-13-14-31(15-16-32(22)26)17-20-10-11-21(34-2)25(35-3)24(20)27/h4-8,10-11,18H,9,12-17H2,1-3H3,(H,28,33)
• InChIKey: VSBJGIAEADKKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.664732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88898253
• LogD (pH = 7.4): 2.5963356
• Log P: 3.0766807
• 摩尔折射率: 138.1306 cm^3
• 极化性: 52.652542 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.71
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7