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

• ChemBase编号: 406638
• 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)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-22(8-7-13-9-19-23(2)10-13)17(25)16-12-24(21-20-16)11-14-5-3-4-6-15(14)18/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: SQDDEHUFEVPZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4734828
• LogD (pH = 7.4): 2.4735837
• Log P: 2.473585
• 摩尔折射率: 119.5066 cm^3
• 极化性: 36.05891 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.85
• LOG S: -3.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6