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

• ChemBase编号: 493710
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Cl)ccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Cl)NC(=O)C)C
• InChI: InChI=1S/C20H28ClN5O/c1-14(2)11-18(22-15(3)27)20-24-23-19-7-8-25(9-10-26(19)20)13-16-5-4-6-17(21)12-16/h4-6,12,14,18H,7-11,13H2,1-3H3,(H,22,27)
• InChIKey: PPRGWOYVHJZXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: N-(1-{7-[(3-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-{1-[7-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.099153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.00983495
• LogD (pH = 7.4): 1.7415427
• Log P: 2.367225
• 摩尔折射率: 109.5549 cm^3
• 极化性: 41.669006 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5