3-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxypyridine

• ChemBase编号: 697809
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nccc2)OC)C1)c1cc(F)ccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-18-14(6-3-8-21-18)19(25)24-9-7-16-15(11-24)17(23-22-16)12-4-2-5-13(20)10-12/h2-6,8,10H,7,9,11H2,1H3,(H,22,23)
• InChIKey: HEESRIMLOKYAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxypyridine
• IUPAC传统名: 3-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxypyridine
• 别名: 3-(3-fluorophenyl)-5-[(2-methoxy-3-pyridinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.00794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4258325
• LogD (pH = 7.4): 2.4259732
• Log P: 2.425975
• 摩尔折射率: 96.1277 cm^3
• 极化性: 36.590218 Å^3
• 极化表面积: 71.11 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: 2.91
• LOG S: -5.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2