1-[(2-chlorophenyl)methyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 498372
• 分子式: C19H16ClFN6O
• 平均质量: 398.8213432
• 单一同位素质量: 398.10581506
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H16ClFN6O/c1-26(11-18-22-15-7-6-13(21)8-16(15)23-18)19(28)17-10-27(25-24-17)9-12-4-2-3-5-14(12)20/h2-8,10H,9,11H2,1H3,(H,22,23)
• InChIKey: DKTOREHNNKHVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0689745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1094794
• LogD (pH = 7.4): 3.2568285
• Log P: 3.2591903
• 摩尔折射率: 114.3021 cm^3
• 极化性: 39.6144 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.64
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5