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

• ChemBase编号: 706832
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2cnccc2)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H27N5O2/c1-2-25-18-6-5-16(12-17(18)19(22-25)20(26)27)24-10-8-23(9-11-24)14-15-4-3-7-21-13-15/h3-4,7,13,16H,2,5-6,8-12,14H2,1H3,(H,26,27)
• InChIKey: JISULNYZJHCBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8500571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0402102
• LogD (pH = 7.4): -1.101655
• Log P: -1.0384966
• 摩尔折射率: 116.01 cm^3
• 极化性: 39.78892 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.56
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5