4-chloro-N-(3-methoxypropyl)-1,3-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 783082
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N(Cc1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1n(C)nc(c1Cl)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24ClN3O2/c1-13-6-8-15(9-7-13)12-22(10-5-11-24-4)18(23)17-16(19)14(2)20-21(17)3/h6-9H,5,10-12H2,1-4H3
• InChIKey: HDGKYPGYDNPSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-methoxypropyl)-1,3-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(3-methoxypropyl)-2,5-dimethyl-N-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N-(3-methoxypropyl)-1,3-dimethyl-N-(4-methylbenzyl)-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): 2.6053703
• LogD (pH = 7.4): 2.6053927
• Log P: 2.605393
• 摩尔折射率: 108.6697 cm^3
• 极化性: 36.686523 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7