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

• ChemBase编号: 748808
• 分子式: C15H15ClN6O
• 平均质量: 330.7722
• 单一同位素质量: 330.09958681
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C15H15ClN6O/c1-21(9-12-6-7-17-18-12)15(23)14-10-22(20-19-14)8-11-4-2-3-5-13(11)16/h2-7,10H,8-9H2,1H3,(H,17,18)
• InChIKey: CPHQYOQUPPWOPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.142661
• LogD (pH = 7.4): 2.1427188
• Log P: 2.1427195
• 摩尔折射率: 99.0134 cm^3
• 极化性: 32.472855 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: 0.08
• LOG S: -2.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5