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

• ChemBase编号: 596056
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCN(C(=O)C2CCC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(14-2-1-3-14)23-9-6-15(7-10-23)20(26)24-11-8-17-16(12-24)18(22-21-17)13-4-5-13/h13-15H,1-12H2,(H,21,22)
• InChIKey: WZYVIVVLKULLDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.372293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0255286
• LogD (pH = 7.4): 1.0259551
• Log P: 1.0259606
• 摩尔折射率: 99.8452 cm^3
• 极化性: 37.878494 Å^3
• 极化表面积: 69.3 Å^2