5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 735792
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)c2n(nc1)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C20H22FN5O/c21-14-4-5-16-17(11-14)24-19(23-16)13-6-9-25(10-7-13)20(27)15-12-22-26-8-2-1-3-18(15)26/h4-5,11-13H,1-3,6-10H2,(H,23,24)
• InChIKey: FAXKRXRYNKMTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• LogD (pH = 7.4): 2.2104313
• Log P: 2.213945
• 摩尔折射率: 111.7401 cm^3
• 极化性: 38.504276 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0024657

Provided by Chembridge

• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1