5-[(1,1-dioxo-1λ6-thian-4-yl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 435584
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1CCS(=O)(=O)CC1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1CCS(=O)(=O)CC1)C(=O)O)C
• InChI: InChI=1S/C17H27N3O4S/c1-11(2)10-20-15-4-3-13(9-14(15)16(19-20)17(21)22)18-12-5-7-25(23,24)8-6-12/h11-13,18H,3-10H2,1-2H3,(H,21,22)
• InChIKey: PAXLNIWLUSBSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,1-dioxo-1λ^6-thian-4-yl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(1,1-dioxo-1λ^6-thian-4-yl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino]-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0529985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7885373
• LogD (pH = 7.4): -1.7915595
• Log P: -1.7877771
• 摩尔折射率: 107.0351 cm^3
• 极化性: 37.49262 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.12
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5