3-cyclohexyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 514404
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)11-23-12-19-8-15(23)9-20-18(24)16-10-21-22-17(16)14-6-4-3-5-7-14/h8,10,12-14H,3-7,9,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: NRLVPKOCOUMNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.306526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1152258
• LogD (pH = 7.4): 2.5575895
• Log P: 2.590602
• 摩尔折射率: 95.6 cm^3
• 极化性: 35.753468 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: 2.97
• LOG S: -4.14
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6