N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 694470
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1ccc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-16-7-9-17(10-8-16)14-23(11-12-25)21(26)18-13-22-24(15-18)19-5-3-4-6-20(19)27-2/h3-10,13,15,25H,11-12,14H2,1-2H3
• InChIKey: VKQHOKICLNVEKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7471728
• LogD (pH = 7.4): 2.7471778
• Log P: 2.747178
• 摩尔折射率: 105.7008 cm^3
• 极化性: 40.263103 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7