1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 408471
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1nn(c2c1CCCC2)C)C(=O)O)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)9-11-20(19(25)26)10-6-12-23(13-20)18(24)17-15-7-4-5-8-16(15)22(3)21-17/h9H,4-8,10-13H2,1-3H3,(H,25,26)
• InChIKey: CUSCMQLARIATRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2256975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0069916
• LogD (pH = 7.4): 0.28560615
• Log P: 3.3014746
• 摩尔折射率: 112.9054 cm^3
• 极化性: 38.043022 Å^3
• 极化表面积: 75.43 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: 2.25
• LOG S: -3.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4