N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 711815
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H21N3O3/c1-27-15-10-8-14(9-11-15)20(13-6-7-13)22-21(26)18-12-17(23-24-18)16-4-2-3-5-19(16)25/h2-5,8-13,20,25H,6-7H2,1H3,(H,22,26)(H,23,24)
• InChIKey: LHYSSRXODRPEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812894
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.408186
• LogD (pH = 7.4): 3.3920975
• Log P: 3.4084039
• 摩尔折射率: 103.0311 cm^3
• 极化性: 40.278973 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.0
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6