4-chloro-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 557038
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn(c(c1Cl)C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H24ClN3O2/c1-5-14-6-8-15(9-7-14)12-22(10-11-24-4)18(23)17-16(19)13(2)21(3)20-17/h6-9H,5,10-12H2,1-4H3
• InChIKey: JRJJJMCACGCHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-(4-ethylbenzyl)-N-(2-methoxyethyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5240414
• LogD (pH = 7.4): 3.5240424
• Log P: 3.5240424
• 摩尔折射率: 108.714 cm^3
• 极化性: 36.683155 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: 2.89
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7