1-[5-(2-methylpropyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 726813
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC(C)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: CC(CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCC(CC1)O)C
• InChI: InChI=1S/C25H36N4O2/c1-19(2)17-27-14-12-23-22(18-27)24(25(31)28-15-10-21(30)11-16-28)26-29(23)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,21,30H,6,9-18H2,1-2H3
• InChIKey: WXTHHJRNSLNPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(2-methylpropyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-isobutyl-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): 0.4057375
• LogD (pH = 7.4): 2.156042
• Log P: 2.7775993
• 摩尔折射率: 136.7385 cm^3
• 极化性: 47.6443 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.32
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6