5-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 612201
• 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)(c1ncccc1)O)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1ccccn1)C(=O)O
• InChI: InChI=1S/C21H28N4O3/c1-2-11-25-17-7-6-15(14-16(17)19(23-25)20(26)27)24-12-8-21(28,9-13-24)18-5-3-4-10-22-18/h3-5,10,15,28H,2,6-9,11-14H2,1H3,(H,26,27)
• InChIKey: NJMCVYNZBFNYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-4-(pyridin-2-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-2-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7946796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73733294
• LogD (pH = 7.4): -0.75814456
• Log P: -0.7353888
• 摩尔折射率: 117.7258 cm^3
• 极化性: 40.734314 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