2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-cyclopentyl-2-oxoacetamide

• ChemBase编号: 596496
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)NC2CCCC2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H21ClN4O2/c20-13-7-5-12(6-8-13)17-15-11-24(10-9-16(15)22-23-17)19(26)18(25)21-14-3-1-2-4-14/h5-8,14H,1-4,9-11H2,(H,21,25)(H,22,23)
• InChIKey: MXTFUQPQLXIYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-cyclopentyl-2-oxoacetamide
• IUPAC传统名: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-cyclopentyl-2-oxoacetamide
• 别名: 2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-cyclopentyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.509676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5449665
• LogD (pH = 7.4): 2.5450547
• Log P: 2.545059
• 摩尔折射率: 100.3528 cm^3
• 极化性: 39.32398 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3