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

• ChemBase编号: 743471
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1nc2n(nc(s2)C)c1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cn2c(n1)sc(n2)C)C(=O)O
• InChI: InChI=1S/C17H22N6O2S/c1-3-22-14-5-4-11(8-13(14)15(21-22)16(24)25)18-7-6-12-9-23-17(19-12)26-10(2)20-23/h9,11,18H,3-8H2,1-2H3,(H,24,25)
• InChIKey: YLMOYNYTLKMEKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7622344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5422151
• LogD (pH = 7.4): -0.54071677
• Log P: -0.5399507
• 摩尔折射率: 130.9911 cm^3
• 极化性: 36.91096 Å^3
• 极化表面积: 97.34 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: 0.58
• LOG S: -2.42
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 6