3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 733710
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-15-7-3-4-8-16(15)14-24(11-12-27-2)21(26)19-13-18(22-23-19)17-9-5-6-10-20(17)25/h3-10,13,25H,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: KLFNKCGOIDOPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.3990927
• Log P: 3.4158528
• 摩尔折射率: 105.9371 cm^3
• 极化性: 40.95017 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.800688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4156291

Provided by Chembridge

• Log P: 1.47
• LOG S: -2.54
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2