4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 509236
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCN(Cc2occc2)CC1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H28N4O2/c26-21(16-6-9-24(10-7-16)13-17-5-2-12-27-17)25-11-8-19-18(14-25)20(23-22-19)15-3-1-4-15/h2,5,12,15-16H,1,3-4,6-11,13-14H2,(H,22,23)
• InChIKey: IURGCPMOHAIHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86563146
• LogD (pH = 7.4): 0.9085703
• Log P: 1.8039898
• 摩尔折射率: 105.1783 cm^3
• 极化性: 39.842655 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4