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

• ChemBase编号: 383920
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1n(C)nc(c1Cl)C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H24ClN3O3/c1-5-25-15-8-6-14(7-9-15)12-22(10-11-24-4)18(23)17-16(19)13(2)20-21(17)3/h6-9H,5,10-12H2,1-4H3
• InChIKey: DGGZYTAYBFLNKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2311258
• LogD (pH = 7.4): 2.2311482
• Log P: 2.2311485
• 摩尔折射率: 109.9749 cm^3
• 极化性: 37.46333 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8