3-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 707318
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C1CS(=O)(=O)CC1)CCO
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C15H27N3O3S/c1-11(2)18-13(4)15(12(3)16-18)9-17(6-7-19)14-5-8-22(20,21)10-14/h11,14,19H,5-10H2,1-4H3
• InChIKey: ZYQPESHFBHCSEF-UHFFFAOYSA-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]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-{(1,1-dioxidotetrahydro-3-thienyl)[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1743426
• LogD (pH = 7.4): -0.48529115
• Log P: -0.46320128
• 摩尔折射率: 99.256 cm^3
• 极化性: 34.613316 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.43
• LOG S: -0.96
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6