1-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-3-[3-(methylsulfanyl)propyl]urea

• ChemBase编号: 484620
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C14H24N4OS/c1-10-9-13(16-14(19)15-7-4-8-20-3)18(17-10)11(2)12-5-6-12/h9,11-12H,4-8H2,1-3H3,(H2,15,16,19)
• InChIKey: HTJMTMJCUQKLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-3-[3-(methylsulfanyl)propyl]urea
• IUPAC传统名: 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[3-(methylsulfanyl)propyl]urea
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N'-[3-(methylthio)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.304694
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9544919
• LogD (pH = 7.4): 1.9549897
• Log P: 1.9549966
• 摩尔折射率: 95.4407 cm^3
• 极化性: 31.906805 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.55
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7