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

• ChemBase编号: 672885
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: n1c(NC(=O)NCc2nc(c(s2)C)C)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H15N5OS2/c1-9-10(2)22-12(17-9)8-16-14(21)19-15-18-13(20-23-15)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,18,19,20,21)
• InChIKey: MUDHESTVSBFBAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.250799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8687928
• LogD (pH = 7.4): 3.8688078
• Log P: 3.869406
• 摩尔折射率: 103.1963 cm^3
• 极化性: 34.4821 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: 2.99
• LOG S: -4.27
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4