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

• ChemBase编号: 438078
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1Cl)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H16ClFN4O/c1-23(10-13-6-2-4-8-15(13)19)18(25)17-12-24(22-21-17)11-14-7-3-5-9-16(14)20/h2-9,12H,10-11H2,1H3
• InChIKey: XHDSXMAEVCBYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8997655
• LogD (pH = 7.4): 3.8997657
• Log P: 3.8997657
• 摩尔折射率: 106.0646 cm^3
• 极化性: 35.311596 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.2
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5