4-chloro-N-[(3-methoxyphenyl)methyl]-1-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 520321
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1nn(cc1Cl)C)CC(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-12(2)9-21(10-13-6-5-7-14(8-13)23-4)17(22)16-15(18)11-20(3)19-16/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: UHMBSFSTLUWGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3-methoxyphenyl)methyl]-1-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(3-methoxyphenyl)methyl]-1-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-isobutyl-N-(3-methoxybenzyl)-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.500098
• LogD (pH = 7.4): 3.5000982
• Log P: 3.5000982
• 摩尔折射率: 103.086 cm^3
• 极化性: 34.985386 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3