3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-phenylethyl)urea

• ChemBase编号: 513989
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: n1c(NC(=O)NC(c2ccccc2)C)snc1C
• Canonical SMILES: O=C(NC(c1ccccc1)C)Nc1snc(n1)C
• InChI: InChI=1S/C12H14N4OS/c1-8(10-6-4-3-5-7-10)13-11(17)15-12-14-9(2)16-18-12/h3-8H,1-2H3,(H2,13,14,15,16,17)
• InChIKey: HJWGKROSENTQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-phenylethyl)urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-phenylethyl)urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(1-phenylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.264909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.811855
• LogD (pH = 7.4): 2.8112962
• Log P: 2.8118682
• 摩尔折射率: 72.6452 cm^3
• 极化性: 26.498707 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.17
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3