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

• ChemBase编号: 484297
• 分子式: C18H20Cl2N4O
• 平均质量: 379.2836
• 单一同位素质量: 378.10141664
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCCCC2)C1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1n[nH]c2c1CN(CC2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H20Cl2N4O/c19-12-4-5-13(15(20)10-12)17-14-11-24(9-6-16(14)21-22-17)18(25)23-7-2-1-3-8-23/h4-5,10H,1-3,6-9,11H2,(H,21,22)
• InChIKey: JMEYRFRBUZGJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidine
• IUPAC传统名: 1-[3-(2,4-dichlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidine
• 别名: 3-(2,4-dichlorophenyl)-5-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.883478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3821948
• LogD (pH = 7.4): 3.382246
• Log P: 3.3822467
• 摩尔折射率: 100.8427 cm^3
• 极化性: 39.3008 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.78
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1