3-[5-(quinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase编号: 368024
• 分子式: C23H17N5O
• 平均质量: 379.41398
• 单一同位素质量: 379.14331019
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c(ncc2)cccc3)C1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H17N5O/c24-13-15-4-3-5-16(12-15)22-19-14-28(11-9-21(19)26-27-22)23(29)18-8-10-25-20-7-2-1-6-17(18)20/h1-8,10,12H,9,11,14H2,(H,26,27)
• InChIKey: RLWOMYSTQHULDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(quinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC传统名: 3-[5-(quinoline-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• 别名: 3-[5-(quinolin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.030516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0770125
• LogD (pH = 7.4): 3.0778987
• Log P: 3.07791
• 摩尔折射率: 110.9344 cm^3
• 极化性: 43.796417 Å^3
• 极化表面积: 85.67 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.68
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2