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

• ChemBase编号: 716898
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CCn1nccc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)CCn1cccn1)C(=O)O
• InChI: InChI=1S/C20H29N5O2/c1-2-25-18-5-4-16(14-17(18)19(22-25)20(26)27)23-11-6-15(7-12-23)8-13-24-10-3-9-21-24/h3,9-10,15-16H,2,4-8,11-14H2,1H3,(H,26,27)
• InChIKey: ZOMMVLXFJIJSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.965734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32712215
• LogD (pH = 7.4): -0.3316524
• Log P: -0.32654208
• 摩尔折射率: 127.4246 cm^3
• 极化性: 39.58625 Å^3

Provided by Chembridge

• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.41