3-cyclohexyl-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 756325
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O2/c21-17-9-7-15(8-10-17)14-24(11-4-12-25)20(26)18-13-22-23-19(18)16-5-2-1-3-6-16/h7-10,13,16,25H,1-6,11-12,14H2,(H,22,23)
• InChIKey: CGQNZASRLHOBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.173213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0572166
• LogD (pH = 7.4): 3.0572534
• Log P: 3.0573275
• 摩尔折射率: 100.3976 cm^3
• 极化性: 37.47147 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7