1-ethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 529715
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CCN2C(=O)CCC2)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)CCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C21H32N4O3/c1-2-25-18-6-5-16(14-17(18)20(22-25)21(27)28)23-11-7-15(8-12-23)9-13-24-10-3-4-19(24)26/h15-16H,2-14H2,1H3,(H,27,28)
• InChIKey: AHWCWEMYYKVOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.915743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.084037
• LogD (pH = 7.4): -1.08815
• Log P: -1.0835356
• 摩尔折射率: 119.6178 cm^3
• 极化性: 41.12195 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.05
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6