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

• ChemBase编号: 474675
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)c1ccncc1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C21H28N4O2/c1-2-11-25-19-4-3-17(14-18(19)20(23-25)21(26)27)24-12-7-16(8-13-24)15-5-9-22-10-6-15/h5-6,9-10,16-17H,2-4,7-8,11-14H2,1H3,(H,26,27)
• InChIKey: JCGAHGIOWRVJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9268336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.042007186
• LogD (pH = 7.4): 0.18008849
• Log P: 0.18050274
• 摩尔折射率: 116.6569 cm^3
• 极化性: 40.024883 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.27
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5