3-cyclohexyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 500928
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H21N5O/c22-16(21-7-6-13-14(9-21)18-10-17-13)12-8-19-20-15(12)11-4-2-1-3-5-11/h8,10-11H,1-7,9H2,(H,17,18)(H,19,20)
• InChIKey: FVMTWKICRGADMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.140977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70766926
• LogD (pH = 7.4): 1.2222195
• Log P: 1.2389578
• 摩尔折射率: 84.7536 cm^3
• 极化性: 31.434067 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.22
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2