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

• ChemBase编号: 752989
• 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)NCc1nc(sc1)C(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1csc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O2S/c1-4-21-14-6-5-11(7-13(14)15(20-21)17(22)23)18-8-12-9-24-16(19-12)10(2)3/h9-11,18H,4-8H2,1-3H3,(H,22,23)
• InChIKey: JVHAKIPTAPUOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({[2-(propan-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-isopropyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[(2-isopropyl-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: 3.0609965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31547874
• LogD (pH = 7.4): 0.27176806
• Log P: 0.3150563
• 摩尔折射率: 105.1504 cm^3
• 极化性: 35.779766 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: 1.88
• LOG S: -3.35
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6