3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-(2-hydroxyethyl)urea

• ChemBase编号: 371857
• 分子式: C15H26N4O5S
• 平均质量: 374.45574
• 单一同位素质量: 374.16239095
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2c(n(nc2C)C(C)C)C)CCO)[C@@H](C1)O
• Canonical SMILES: OCCN([C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)Nc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C15H26N4O5S/c1-9(2)19-11(4)14(10(3)17-19)16-15(22)18(5-6-20)12-7-25(23,24)8-13(12)21/h9,12-13,20-21H,5-8H2,1-4H3,(H,16,22)/t12-,13-/m1/s1
• InChIKey: GRQJBHHLVGXYSG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(2-hydroxyethyl)urea
• IUPAC传统名: 1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(2-hydroxyethyl)-3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)urea
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-(2-hydroxyethyl)-N'-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.270008
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.74402
• LogD (pH = 7.4): -1.7434396
• Log P: -1.7433758
• 摩尔折射率: 104.7299 cm^3
• 极化性: 36.182503 Å^3
• 极化表面积: 124.76 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: 3
• Log P: -1.16
• LOG S: -2.25
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 5