1-ethyl-N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 859966
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1ccc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1CC)CC(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-5-23-19(13-18(21-23)12-15(2)3)20(25)22(10-11-24)14-17-8-6-16(4)7-9-17/h6-9,13,15,24H,5,10-12,14H2,1-4H3
• InChIKey: AXPKYZMHIWVKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-3-isobutyl-N-(4-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0871153
• LogD (pH = 7.4): 3.0871928
• Log P: 3.0871937
• 摩尔折射率: 112.7734 cm^3
• 极化性: 38.36289 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8