N-[(5-chloro-2-methoxyphenyl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 674539
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1cc(Cl)ccc1OC)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-5-6-14-10-15(21(3)19-14)17(22)20(2)11-12-9-13(18)7-8-16(12)23-4/h7-10H,5-6,11H2,1-4H3
• InChIKey: MLIATOGZISQTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0663314
• LogD (pH = 7.4): 3.0664196
• Log P: 3.0664206
• 摩尔折射率: 103.4107 cm^3
• 极化性: 34.85356 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.42
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6