4,6-dimethyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 702414
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c12c(n[nH]c2CCN(c2c(c(cc(n2)C)C)C#N)C1)c1ccccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCc2c(C1)c(n[nH]2)c1ccccc1)C
• InChI: InChI=1S/C20H19N5/c1-13-10-14(2)22-20(16(13)11-21)25-9-8-18-17(12-25)19(24-23-18)15-6-4-3-5-7-15/h3-7,10H,8-9,12H2,1-2H3,(H,23,24)
• InChIKey: QNRLBXIYLZVLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.386921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7104864
• LogD (pH = 7.4): 3.7513366
• Log P: 3.7518835
• 摩尔折射率: 100.3592 cm^3
• 极化性: 38.019394 Å^3
• 极化表面积: 68.6 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: 1
• Log P: 4.15
• LOG S: -5.41
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 2