N-[(4-chlorophenyl)(phenyl)methyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 329072
• 分子式: C21H25ClN6O
• 平均质量: 412.9158
• 单一同位素质量: 412.17783713
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C21H25ClN6O/c1-15(2)27(3)13-19-24-25-26-28(19)14-20(29)23-21(16-7-5-4-6-8-16)17-9-11-18(22)12-10-17/h4-12,15,21H,13-14H2,1-3H3,(H,23,29)
• InChIKey: WBKKXLGJXVRVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.173411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.093134
• LogD (pH = 7.4): 3.0947702
• Log P: 3.1481326
• 摩尔折射率: 127.0754 cm^3
• 极化性: 43.90609 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7