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

• ChemBase编号: 767447
• 分子式: C18H14Cl2N4O
• 平均质量: 373.23596
• 单一同位素质量: 372.05446645
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(ncc1)Cl)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C18H14Cl2N4O/c19-13-3-1-2-11(8-13)17-14-10-24(7-5-15(14)22-23-17)18(25)12-4-6-21-16(20)9-12/h1-4,6,8-9H,5,7,10H2,(H,22,23)
• InChIKey: CFHCVDQZRDPDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.274668
• LogD (pH = 7.4): 3.2747521
• Log P: 3.2747533
• 摩尔折射率: 99.8055 cm^3
• 极化性: 38.20805 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2