5-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 584156
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)(c1cnccc1)O)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C21H28N4O3/c1-2-10-25-18-6-5-16(13-17(18)19(23-25)20(26)27)24-11-7-21(28,8-12-24)15-4-3-9-22-14-15/h3-4,9,14,16,28H,2,5-8,10-13H2,1H3,(H,26,27)
• InChIKey: DIMBTCZRDAWIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9189277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1460512
• LogD (pH = 7.4): -1.1404855
• Log P: -1.1275536
• 摩尔折射率: 118.0978 cm^3
• 极化性: 40.733067 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.32
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5