1-[(2-chlorophenyl)methyl]-N-[(5-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 379330
• 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)NCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H16ClFN4O/c1-12-6-7-15(20)8-14(12)9-21-18(25)17-11-24(23-22-17)10-13-4-2-3-5-16(13)19/h2-8,11H,9-10H2,1H3,(H,21,25)
• InChIKey: VKAKLBDRKCUPKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.189511
• LogD (pH = 7.4): 4.1894903
• Log P: 4.189511
• 摩尔折射率: 106.2091 cm^3
• 极化性: 35.23653 Å^3
• 极化表面积: 59.81 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: 3.76
• LOG S: -5.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5