1-[(2-chlorophenyl)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 457236
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN6O/c1-12-9-13(2)24(21-12)8-7-19-17(25)16-11-23(22-20-16)10-14-5-3-4-6-15(14)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,25)
• InChIKey: SEFTZEUHXSDPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.366447
• LogD (pH = 7.4): 2.36937
• Log P: 2.369427
• 摩尔折射率: 119.0725 cm^3
• 极化性: 35.984715 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.34
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6