3-cyclohexyl-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 446334
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c20-17-9-5-4-8-15(17)13-23(10-11-24)19(25)16-12-21-22-18(16)14-6-2-1-3-7-14/h4-5,8-9,12,14,24H,1-3,6-7,10-11,13H2,(H,21,22)
• InChIKey: QXJLIHKABSQSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.161005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.997257
• LogD (pH = 7.4): 2.9972916
• Log P: 2.9973676
• 摩尔折射率: 95.5322 cm^3
• 极化性: 35.636795 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6