N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 334538
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1cc(nn1C)CC(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-12(2)8-15-10-17(22(3)21-15)18(24)20-16(11-23)9-13-4-6-14(19)7-5-13/h4-7,10,12,16,23H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: GUCUPPKSBKVGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.945674
• LogD (pH = 7.4): 2.94576
• Log P: 2.9457612
• 摩尔折射率: 107.3169 cm^3
• 极化性: 36.641186 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7