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

• ChemBase编号: 737097
• 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(F)cncc2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1ccncc1F
• InChI: InChI=1S/C19H17FN4O2/c1-26-17-5-3-2-4-13(17)18-14-11-24(9-7-16(14)22-23-18)19(25)12-6-8-21-10-15(12)20/h2-6,8,10H,7,9,11H2,1H3,(H,22,23)
• InChIKey: TWRSQFKKSXGGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 3-fluoro-4-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 5-(3-fluoroisonicotinoyl)-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.7795925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8314443
• LogD (pH = 7.4): 1.8315164
• Log P: 1.8315175
• 摩尔折射率: 95.8142 cm^3
• 极化性: 36.588356 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: 1.6
• LOG S: -3.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3