1-[5-cyclobutyl-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 847446
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C1CCC1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C1CCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H34N4O2/c30-21-11-15-27(16-12-21)25(31)24-22-18-28(20-9-4-10-20)17-13-23(22)29(26-24)14-5-8-19-6-2-1-3-7-19/h1-3,6-7,20-21,30H,4-5,8-18H2
• InChIKey: FQBAQHJIOOCHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-cyclobutyl-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-cyclobutyl-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-cyclobutyl-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4375422
• LogD (pH = 7.4): 2.0808954
• Log P: 2.4434292
• 摩尔折射率: 134.8065 cm^3
• 极化性: 46.915817 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.51
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6