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

• ChemBase编号: 590782
• 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)CC1CC1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)CC1CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H34N4O2/c30-21-10-15-28(16-11-21)25(31)24-22-18-27(17-20-8-9-20)14-12-23(22)29(26-24)13-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21,30H,4,7-18H2
• InChIKey: PLFIENFFBQQWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(cyclopropylmethyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(cyclopropylmethyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(cyclopropylmethyl)-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): 0.086793594
• LogD (pH = 7.4): 1.8050302
• Log P: 2.3138733
• 摩尔折射率: 134.9363 cm^3
• 极化性: 46.91582 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: 1.68
• LOG S: -5.33
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7