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

• ChemBase编号: 396348
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)N(C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)N(C)C)C(=O)O
• InChI: InChI=1S/C18H30N4O2/c1-4-9-22-16-6-5-14(12-15(16)17(19-22)18(23)24)21-10-7-13(8-11-21)20(2)3/h13-14H,4-12H2,1-3H3,(H,23,24)
• InChIKey: OIUIWYDTLYWQQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9156916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4645026
• LogD (pH = 7.4): -1.0243598
• Log P: -0.87236995
• 摩尔折射率: 107.4793 cm^3
• 极化性: 36.619545 Å^3
• 极化表面积: 61.6 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: 1.72
• LOG S: -3.11
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5