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

• ChemBase编号: 639690
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)NCc1nc(cs1)C
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C)NCc1scc(n1)C
• InChI: InChI=1S/C15H15N5OS2/c1-9-3-5-11(6-4-9)13-19-20-15(23-13)18-14(21)16-7-12-17-10(2)8-22-12/h3-6,8H,7H2,1-2H3,(H2,16,18,20,21)
• InChIKey: OAEUQDLAOGBFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.309795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6862226
• LogD (pH = 7.4): 2.6858675
• Log P: 2.686377
• 摩尔折射率: 103.1812 cm^3
• 极化性: 34.485516 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: 2.9
• LOG S: -4.19
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4