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

• ChemBase编号: 397480
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CCc1ccncc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)CCc1ccncc1)C(=O)O
• InChI: InChI=1S/C21H29N5O2/c1-2-26-19-4-3-17(15-18(19)20(23-26)21(27)28)25-13-11-24(12-14-25)10-7-16-5-8-22-9-6-16/h5-6,8-9,17H,2-4,7,10-15H2,1H3,(H,27,28)
• InChIKey: LDVKVRBQUCZVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0644028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94854736
• LogD (pH = 7.4): -0.7674857
• Log P: -0.7493583
• 摩尔折射率: 120.765 cm^3
• 极化性: 41.553535 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.02
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6