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

• ChemBase编号: 744152
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)NC(c2nc(c[nH]2)C)CC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H25N5O/c1-3-14(16-18-9-11(2)20-16)21-17(23)13-10-19-22-15(13)12-7-5-4-6-8-12/h9-10,12,14H,3-8H2,1-2H3,(H,18,20)(H,19,22)(H,21,23)
• InChIKey: VUBPVINIVLYSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.279626
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9180892
• LogD (pH = 7.4): 2.4815037
• Log P: 2.4984448
• 摩尔折射率: 90.018 cm^3
• 极化性: 33.920815 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5