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

• ChemBase编号: 751544
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12CN(C(=O)c3c(N4CCCCC4)cccn3)CCc1[nH]nc2CCCC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1ncccc1N1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-3-8-17-16-15-26(14-10-18(16)24-23-17)21(27)20-19(9-7-11-22-20)25-12-5-4-6-13-25/h7,9,11H,2-6,8,10,12-15H2,1H3,(H,23,24)
• InChIKey: YNMRZJVLRIRWAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.878078
• LogD (pH = 7.4): 2.8787067
• Log P: 2.8787148
• 摩尔折射率: 108.9894 cm^3
• 极化性: 40.366974 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: 3.61
• LOG S: -4.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5