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

• ChemBase编号: 636405
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C18H20ClN3O/c19-14-7-5-12(6-8-14)17-15-11-22(10-9-16(15)20-21-17)18(23)13-3-1-2-4-13/h5-8,13H,1-4,9-11H2,(H,20,21)
• InChIKey: VXNXIDZQSIYKCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.48287
• LogD (pH = 7.4): 3.4829617
• Log P: 3.482963
• 摩尔折射率: 92.027 cm^3
• 极化性: 36.265152 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2