5-(4,4-difluoropiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 833890
• 分子式: C16H23F2N3O2
• 平均质量: 327.3695264
• 单一同位素质量: 327.17583343
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)(F)F)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)(F)F)C(=O)O
• InChI: InChI=1S/C16H23F2N3O2/c1-2-7-21-13-4-3-11(10-12(13)14(19-21)15(22)23)20-8-5-16(17,18)6-9-20/h11H,2-10H2,1H3,(H,22,23)
• InChIKey: HJGHDQWIHGSKQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9202147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20152971
• LogD (pH = 7.4): 0.14940235
• Log P: 0.20058733
• 摩尔折射率: 93.6308 cm^3
• 极化性: 30.954529 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4