3-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 818331
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C19H20N6O/c26-19(16-13-5-1-2-6-14(13)23-24-16)25-9-7-15-17(22-11-21-15)18(25)12-4-3-8-20-10-12/h3-4,8,10-11,18H,1-2,5-7,9H2,(H,21,22)(H,23,24)
• InChIKey: HIBPBRFWDXZSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 4-pyridin-3-yl-5-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.319965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81309587
• LogD (pH = 7.4): 1.3028266
• Log P: 1.3150406
• 摩尔折射率: 98.3026 cm^3
• 极化性: 36.36691 Å^3
• 极化表面积: 90.56 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: -0.51
• LOG S: -1.31
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2