1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 737491
• 分子式: C22H23ClFN5O
• 平均质量: 427.9023232
• 单一同位素质量: 427.15751628
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H23ClFN5O/c23-19-6-2-1-5-17(19)14-29-15-20(26-27-29)22(30)25-13-21(28-11-3-4-12-28)16-7-9-18(24)10-8-16/h1-2,5-10,15,21H,3-4,11-14H2,(H,25,30)
• InChIKey: ZQKAJOHWZNHXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1835866
• LogD (pH = 7.4): 3.8146858
• Log P: 4.160299
• 摩尔折射率: 126.3982 cm^3
• 极化性: 43.45358 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: 3.91
• LOG S: -4.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7