5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 596852
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H16N6O/c1-20-5-2-3-14(20)11-7-12(19-18-11)15(22)21-6-4-10-13(8-21)17-9-16-10/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: GEAOJGUUHZSZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole
• 别名: 5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.34111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3605177
• LogD (pH = 7.4): 0.14923903
• Log P: 0.1707235
• 摩尔折射率: 83.1346 cm^3
• 极化性: 31.58936 Å^3
• 极化表面积: 82.6 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: 0.83
• LOG S: -2.07
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 2