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

• ChemBase编号: 593075
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1ccccc1F
• InChI: InChI=1S/C18H16ClFN4O/c19-15-7-3-1-6-14(15)11-24-12-17(22-23-24)18(25)21-10-9-13-5-2-4-8-16(13)20/h1-8,12H,9-11H2,(H,21,25)
• InChIKey: RIRPQOVGZJACMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9647505
• LogD (pH = 7.4): 3.9647324
• Log P: 3.9647508
• 摩尔折射率: 105.9229 cm^3
• 极化性: 35.31239 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6