4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-4-yl)quinoline

• ChemBase编号: 854346
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H17N5O/c27-21(26-10-7-18-15(13-26)12-23-25-18)17-11-20(14-5-8-22-9-6-14)24-19-4-2-1-3-16(17)19/h1-6,8-9,11-12H,7,10,13H2,(H,23,25)
• InChIKey: WJKVJARQQWJJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-4-yl)quinoline
• 别名: 2-(4-pyridinyl)-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)quinoline

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3240752
• LogD (pH = 7.4): 2.3424249
• Log P: 2.3426652
• 摩尔折射率: 102.4902 cm^3
• 极化性: 41.06388 Å^3
• 极化表面积: 74.77 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: 0.95
• LOG S: -2.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2