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

• ChemBase编号: 626872
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H21N3O2/c1-14-6-2-3-7-15(14)13-21(10-11-21)22-20(26)18-12-17(23-24-18)16-8-4-5-9-19(16)25/h2-9,12,25H,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: QXQGYXPGICKWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813412
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.916929
• LogD (pH = 7.4): 3.9008594
• Log P: 3.9171467
• 摩尔折射率: 101.8527 cm^3
• 极化性: 39.54133 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.21
• LOG S: -3.04
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5