N-(cyclohexylmethyl)-N-ethyl-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 557699
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CC1CCCCC1
• InChI: InChI=1S/C20H26FN3O2/c1-2-24(13-15-8-4-3-5-9-15)20(25)18-12-16(22-23-18)14-26-19-11-7-6-10-17(19)21/h6-7,10-12,15H,2-5,8-9,13-14H2,1H3,(H,22,23)
• InChIKey: NANXBJXCCZJPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-N-ethyl-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-N-ethyl-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(cyclohexylmethyl)-N-ethyl-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.084075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0618563
• LogD (pH = 7.4): 4.0609927
• Log P: 4.0618687
• 摩尔折射率: 99.9085 cm^3
• 极化性: 37.60854 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.03
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7