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

• ChemBase编号: 670316
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(NC(=O)N(C(CCC(C)C)c2ccccc2)C)snc1C
• Canonical SMILES: CC(CCC(N(C(=O)Nc1snc(n1)C)C)c1ccccc1)C
• InChI: InChI=1S/C17H24N4OS/c1-12(2)10-11-15(14-8-6-5-7-9-14)21(4)17(22)19-16-18-13(3)20-23-16/h5-9,12,15H,10-11H2,1-4H3,(H,18,19,20,22)
• InChIKey: ZSMMTFRYJUXBNH-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-(4-methyl-1-phenylpentyl)urea
• IUPAC传统名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(4-methyl-1-phenylpentyl)urea
• 别名: N-methyl-N-(4-methyl-1-phenylpentyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.226338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6890593
• LogD (pH = 7.4): 4.6884484
• Log P: 4.689073
• 摩尔折射率: 95.8165 cm^3
• 极化性: 35.67837 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6