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

• ChemBase编号: 552188
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(Cl)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Cl)C)CCc1ccccc1
• InChI: InChI=1S/C24H28ClN5O/c1-18(26-23(31)12-9-19-5-3-2-4-6-19)24-28-27-22-13-14-29(15-16-30(22)24)17-20-7-10-21(25)11-8-20/h2-8,10-11,18H,9,12-17H2,1H3,(H,26,31)
• InChIKey: GCKUVMYEOLEGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-chlorophenyl)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-[(4-chlorophenyl)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-(4-chlorobenzyl)-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: 13.12112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0182632
• LogD (pH = 7.4): 2.7690697
• Log P: 3.3920233
• 摩尔折射率: 125.2042 cm^3
• 极化性: 47.57026 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: 2.52
• LOG S: -5.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7