1-ethyl-5-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 413719
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(CCN(CC1)C)O)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(O)CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C17H28N4O3/c1-3-21-14-5-4-12(10-13(14)15(19-21)16(22)23)18-11-17(24)6-8-20(2)9-7-17/h12,18,24H,3-11H2,1-2H3,(H,22,23)
• InChIKey: LAZNKCSQAHLMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -0.3
• LOG S: -1.4
• 极化表面积: 90.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.0502267
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.3097034
• LogD (pH = 7.4): -3.6165276
• Log P: -2.4808776
• 摩尔折射率: 103.8425 cm^3
• 极化性: 35.42376 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5