3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 693350
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1cc(SC)ccc1)C)C(C)(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-17(2,3)15-10-13(19-20-15)11-21(4)16(22)18-12-7-6-8-14(9-12)23-5/h6-10H,11H2,1-5H3,(H,18,22)(H,19,20)
• InChIKey: PVOMXXGQTORHLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.157839
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8319826
• LogD (pH = 7.4): 3.832537
• Log P: 3.8325448
• 摩尔折射率: 98.6214 cm^3
• 极化性: 36.751987 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5