1-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 791309
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1n(cc(c1)C#N)C)C2)c1c[nH]nc1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C
• InChI: InChI=1S/C16H15N7O/c1-22-8-10(5-17)4-14(22)16(24)23-3-2-12-13(9-23)21-15(20-12)11-6-18-19-7-11/h4,6-8H,2-3,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: JBQQBLZOAHYMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.011127254
• LogD (pH = 7.4): 0.0968572
• Log P: 0.09851312
• 摩尔折射率: 99.3161 cm^3
• 极化性: 32.7752 Å^3
• 极化表面积: 106.39 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: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.05
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 2