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

• ChemBase编号: 491547
• 分子式: C14H13N5OS2
• 平均质量: 331.41592
• 单一同位素质量: 331.05615206
• SMILES: n1c(NC(=O)NCc2nc(sc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N5OS2/c1-9-16-14(22-19-9)18-13(20)15-7-11-8-21-12(17-11)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,15,16,18,19,20)
• InChIKey: PCDNJADDBGVLJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.267656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1958795
• LogD (pH = 7.4): 3.195433
• Log P: 3.1960025
• 摩尔折射率: 98.0142 cm^3
• 极化性: 32.728634 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4