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

• ChemBase编号: 395029
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1nccnc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cnccn1)C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-2-21-14-4-3-11(9-13(14)15(20-21)16(22)23)18-6-5-12-10-17-7-8-19-12/h7-8,10-11,18H,2-6,9H2,1H3,(H,22,23)
• InChIKey: VQLROAUTVOMHCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0490465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9084672
• LogD (pH = 7.4): -1.9087799
• Log P: -1.9076393
• 摩尔折射率: 96.6855 cm^3
• 极化性: 32.52572 Å^3
• 极化表面积: 92.93 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: 2
• Log P: -0.32
• LOG S: -2.54
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6