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

• ChemBase编号: 315734
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(sc1)c1nccnc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1csc(n1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H20N6O2S/c1-2-24-15-4-3-11(7-13(15)16(23-24)18(25)26)21-8-12-10-27-17(22-12)14-9-19-5-6-20-14/h5-6,9-11,21H,2-4,7-8H2,1H3,(H,25,26)
• InChIKey: DZQRGQHAMNAEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0587924
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0758772
• LogD (pH = 7.4): -1.1121092
• Log P: -1.0760741
• 摩尔折射率: 121.9241 cm^3
• 极化性: 38.848118 Å^3
• 极化表面积: 105.82 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: 7
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.26
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6