N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 493036
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(C(=O)N(Cc2cc(Cl)ccc2)CC(C)C)c(nn(c1)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(nc1C)C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-12(2)9-21(10-14-6-5-7-15(18)8-14)17(22)16-11-20(4)19-13(16)3/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: RNGVANNQEVHUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4031453
• LogD (pH = 7.4): 3.4032876
• Log P: 3.4032896
• 摩尔折射率: 101.5863 cm^3
• 极化性: 34.16256 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5