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

• ChemBase编号: 682085
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1nc(c(s1)C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1sc(c(n1)C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O2S/c1-4-21-14-6-5-12(9-13(14)16(20-21)17(22)23)18-8-7-15-19-10(2)11(3)24-15/h12,18H,4-9H2,1-3H3,(H,22,23)
• InChIKey: ZARQZAGYGDGUHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7926104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.047196545
• LogD (pH = 7.4): -0.045313194
• Log P: -0.04467459
• 摩尔折射率: 105.7047 cm^3
• 极化性: 35.623463 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6