N-[1-(4-chlorophenyl)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 578810
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H18ClN3O2/c21-14-8-6-13(7-9-14)20(10-3-11-20)22-19(26)17-12-16(23-24-17)15-4-1-2-5-18(15)25/h1-2,4-9,12,25H,3,10-11H2,(H,22,26)(H,23,24)
• InChIKey: WJEPWJHLIKTMEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.811535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.163459
• LogD (pH = 7.4): 4.147321
• Log P: 4.163677
• 摩尔折射率: 101.4623 cm^3
• 极化性: 39.619713 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.39
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4