3-cyclohexyl-N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 755113
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(c(cc2)O)OC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1c[nH]nc1C1CCCCC1)C1CC1
• InChI: InChI=1S/C21H27N3O3/c1-27-19-11-14(7-10-18(19)25)13-24(16-8-9-16)21(26)17-12-22-23-20(17)15-5-3-2-4-6-15/h7,10-12,15-16,25H,2-6,8-9,13H2,1H3,(H,22,23)
• InChIKey: NFZNMXGEULVERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9032545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.548969
• LogD (pH = 7.4): 3.5477421
• Log P: 3.5490956
• 摩尔折射率: 104.6788 cm^3
• 极化性: 39.576275 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6