2-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(piperidin-1-yl)pyridine

• ChemBase编号: 345072
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12CN(C(=O)c3c(N4CCCCC4)cccn3)CCc1[nH]nc2CCC(C)C
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1ncccc1N1CCCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)8-9-18-17-15-27(14-10-19(17)25-24-18)22(28)21-20(7-6-11-23-21)26-12-4-3-5-13-26/h6-7,11,16H,3-5,8-10,12-15H2,1-2H3,(H,24,25)
• InChIKey: OVCVGHBRGWDVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1651
• LogD (pH = 7.4): 3.1657257
• Log P: 3.1657338
• 摩尔折射率: 113.538 cm^3
• 极化性: 42.207558 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5