N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 592378
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1ccccc1Cl)O)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-11(2)8-12-9-15(21(3)20-12)17(23)19-10-16(22)13-6-4-5-7-14(13)18/h4-7,9,11,16,22H,8,10H2,1-3H3,(H,19,23)
• InChIKey: FOMFWPYPKVDAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.770443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6570122
• LogD (pH = 7.4): 2.6570988
• Log P: 2.6571
• 摩尔折射率: 102.5619 cm^3
• 极化性: 34.807655 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6