N-[(4-chlorophenyl)(phenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 523721
• 分子式: C21H23ClN6O
• 平均质量: 410.89992
• 单一同位素质量: 410.16218707
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C21H23ClN6O/c22-18-10-8-17(9-11-18)21(16-6-2-1-3-7-16)23-20(29)15-28-19(24-25-26-28)14-27-12-4-5-13-27/h1-3,6-11,21H,4-5,12-15H2,(H,23,29)
• InChIKey: NJPRXDKWCBOYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.096818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8844665
• LogD (pH = 7.4): 2.7444303
• Log P: 2.7805471
• 摩尔折射率: 125.449 cm^3
• 极化性: 43.182156 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7