1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 849199
• 分子式: C12H13ClN4OS
• 平均质量: 296.77582
• 单一同位素质量: 296.04985974
• SMILES: n1c(NC(=O)NC(c2ccc(cc2)Cl)C)snc1C
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C)Nc1snc(n1)C
• InChI: InChI=1S/C12H13ClN4OS/c1-7(9-3-5-10(13)6-4-9)14-11(18)16-12-15-8(2)17-19-12/h3-7H,1-2H3,(H2,14,15,16,17,18)
• InChIKey: YCOASZOZBVBEDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.264909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.376043
• LogD (pH = 7.4): 3.3754845
• Log P: 3.3760562
• 摩尔折射率: 77.45 cm^3
• 极化性: 28.418518 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.03
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3