1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 402803
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: n1c(NC(=O)N(Cc2sc(nc2)c2ccccc2)C)snc1C
• Canonical SMILES: O=C(N(Cc1cnc(s1)c1ccccc1)C)Nc1snc(n1)C
• InChI: InChI=1S/C15H15N5OS2/c1-10-17-14(23-19-10)18-15(21)20(2)9-12-8-16-13(22-12)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18,19,21)
• InChIKey: FJANHAKUEWWOMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.231483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4458306
• LogD (pH = 7.4): 3.445455
• Log P: 3.4460754
• 摩尔折射率: 103.2172 cm^3
• 极化性: 34.56248 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.71
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4