3-cyclohexyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 462098
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H25N5O/c1-2-15-18-8-10-22(15)11-9-19-17(23)14-12-20-21-16(14)13-6-4-3-5-7-13/h8,10,12-13H,2-7,9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NKPPZPIEDBSTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(2-ethylimidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.333157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3340541
• LogD (pH = 7.4): 2.131898
• Log P: 2.327146
• 摩尔折射率: 90.5223 cm^3
• 极化性: 33.920483 Å^3
• 极化表面积: 75.6 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: 2.39
• LOG S: -3.54
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6