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

• ChemBase编号: 681089
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H17ClN6O/c1-11(13-7-18-22(2)8-13)19-16(24)15-10-23(21-20-15)9-12-5-3-4-6-14(12)17/h3-8,10-11H,9H2,1-2H3,(H,19,24)
• InChIKey: AFPMAJJKDQSOPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7149725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3777456
• LogD (pH = 7.4): 2.377803
• Log P: 2.3778226
• 摩尔折射率: 114.2737 cm^3
• 极化性: 34.224995 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.86
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5