(1-ethyl-5-{imidazo[1,2-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 344278
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1cn3c(ncc3)cc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1ccc2n(c1)ccn2)CC
• InChI: InChI=1S/C17H19N5O2/c1-2-22-15-5-7-21(10-13(15)14(11-23)19-22)17(24)12-3-4-16-18-6-8-20(16)9-12/h3-4,6,8-9,23H,2,5,7,10-11H2,1H3
• InChIKey: OGENGYMBRHGCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{imidazo[1,2-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{imidazo[1,2-a]pyridine-6-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-ethyl-5-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.973477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0147232
• LogD (pH = 7.4): -0.41235107
• Log P: -0.38800675
• 摩尔折射率: 102.664 cm^3
• 极化性: 33.40395 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.0
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3