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

• ChemBase编号: 765077
• 分子式: C18H14ClFN4O
• 平均质量: 356.7813632
• 单一同位素质量: 356.08401699
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(ncc1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C18H14ClFN4O/c19-16-9-12(5-7-21-16)18(25)24-8-6-15-14(10-24)17(23-22-15)11-1-3-13(20)4-2-11/h1-5,7,9H,6,8,10H2,(H,22,23)
• InChIKey: NJAREFOTZDYEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.26
• 极化表面积: 61.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.092737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8133106
• LogD (pH = 7.4): 2.8134093
• Log P: 2.8134105
• 摩尔折射率: 95.2171 cm^3
• 极化性: 36.00602 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2