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

• ChemBase编号: 332883
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H21N3O3/c21-15-7-3-2-6-12(15)13-10-14(20-19-13)16(22)18-11-17(23)8-4-1-5-9-17/h2-3,6-7,10,21,23H,1,4-5,8-9,11H2,(H,18,22)(H,19,20)
• InChIKey: CEULXEGTWBGBKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815547
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.033978
• LogD (pH = 7.4): 2.0179856
• Log P: 2.034195
• 摩尔折射率: 87.5392 cm^3
• 极化性: 34.31355 Å^3
• 极化表面积: 98.24 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: 4
• 质子供体: 4
• Log P: 0.37
• LOG S: -1.24
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4