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

• ChemBase编号: 475556
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(CC)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCC(CC1)O)C
• InChI: InChI=1S/C24H34N4O2/c1-3-18(2)27-15-12-22-21(17-27)23(24(30)26-13-10-20(29)11-14-26)25-28(22)16-9-19-7-5-4-6-8-19/h4-8,18,20,29H,3,9-17H2,1-2H3
• InChIKey: YZDZSCKMDMDRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(butan-2-yl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-sec-butyl-1-(2-phenylethyl)-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): 0.08287255
• LogD (pH = 7.4): 1.8193107
• Log P: 2.3846328
• 摩尔折射率: 132.0847 cm^3
• 极化性: 45.801277 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: 1.48
• LOG S: -4.75
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5