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

• ChemBase编号: 710430
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C1CC1
• InChI: InChI=1S/C20H19N3O3/c24-15-5-3-4-13(10-15)12-23(14-8-9-14)20(26)18-11-17(21-22-18)16-6-1-2-7-19(16)25/h1-7,10-11,14,24-25H,8-9,12H2,(H,21,22)
• InChIKey: KGXXACKIGIWWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.705489
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1111298
• LogD (pH = 7.4): 3.0904617
• Log P: 3.111406
• 摩尔折射率: 99.0445 cm^3
• 极化性: 38.364365 Å^3
• 极化表面积: 89.45 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: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -1.69
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5