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

• ChemBase编号: 580918
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H24N4O3S/c1-4-6-18-11(3)13(10(2)17-18)16-14(19)15-8-12-5-7-22(20,21)9-12/h12H,4-9H2,1-3H3,(H2,15,16,19)
• InChIKey: CJLSDHSGPDNBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.410029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36384368
• LogD (pH = 7.4): -0.36320817
• Log P: -0.3631592
• 摩尔折射率: 98.3598 cm^3
• 极化性: 33.01174 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.03
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5