N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 349947
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H23N3O3/c1-24-14-7-5-13(6-8-14)15-11-16(21-20-15)17(22)19-12-18(23)9-3-2-4-10-18/h5-8,11,23H,2-4,9-10,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BQXJPYBHWZAZDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1800199
• LogD (pH = 7.4): 2.1763966
• Log P: 2.180089
• 摩尔折射率: 92.0215 cm^3
• 极化性: 36.21877 Å^3
• 极化表面积: 87.24 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: 1.22
• LOG S: -2.64
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5