1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-methyl-3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 700190
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C16H19N5OS2/c1-4-21-9-13(11(2)19-21)18-16(22)20(3)8-12-10-24-15(17-12)14-6-5-7-23-14/h5-7,9-10H,4,8H2,1-3H3,(H,18,22)
• InChIKey: NTMFLSSYFCNSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-methyl-3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 1-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}urea
• 别名: N'-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.200915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5072074
• LogD (pH = 7.4): 2.5073886
• Log P: 2.507457
• 摩尔折射率: 118.9249 cm^3
• 极化性: 36.71584 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5