1-cyclobutanecarbonyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 609521
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H24N4O2/c22-16(12-2-1-3-12)20-7-4-13(5-8-20)17(23)21-9-6-15-14(11-21)10-18-19-15/h10,12-13H,1-9,11H2,(H,18,19)
• InChIKey: SKKSHCJXEKIKOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.65
• LOG S: -2.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 87.2888 cm^3
• 极化性: 33.17062 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.64376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45326287
• LogD (pH = 7.4): 0.45331696
• Log P: 0.45331788