1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase编号: 851284
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2ccc(Cn3nc(cc3C)C)cc2)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-14(2)22(21-13)11-15-4-6-16(7-5-15)19-17(23)20-18(3)8-9-26(24,25)12-18/h4-7,10H,8-9,11-12H2,1-3H3,(H2,19,20,23)
• InChIKey: UJQNGVIEWGCPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.611885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64224374
• LogD (pH = 7.4): 0.64497644
• Log P: 0.64501166
• 摩尔折射率: 112.9408 cm^3
• 极化性: 38.87442 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4