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

• ChemBase编号: 456211
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)C)C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H33N5O/c1-19-15-20(2)17-23(16-19)18-30-12-11-24-28-29-26(31(24)14-13-30)21(3)27-25(32)10-9-22-7-5-4-6-8-22/h4-8,15-17,21H,9-14,18H2,1-3H3,(H,27,32)
• InChIKey: SNIQEMCFNDJKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)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-(3,5-dimethylbenzyl)-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: 13.226821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3657653
• LogD (pH = 7.4): 3.127913
• Log P: 3.8148212
• 摩尔折射率: 130.4818 cm^3
• 极化性: 49.246307 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7