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

• ChemBase编号: 402721
• 分子式: C14H13Cl2N7OS
• 平均质量: 398.27032
• 单一同位素质量: 397.02793443
• SMILES: c1(sc(nn1)NC(=O)NCCc1n(cnn1)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1Cl)Cl)NCCc1nncn1C
• InChI: InChI=1S/C14H13Cl2N7OS/c1-23-7-18-20-11(23)4-5-17-13(24)19-14-22-21-12(25-14)9-3-2-8(15)6-10(9)16/h2-3,6-7H,4-5H2,1H3,(H2,17,19,22,24)
• InChIKey: QPDUQUKWOZWOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9724717
• LogD (pH = 7.4): 1.9721369
• Log P: 1.9726491
• 摩尔折射率: 110.7168 cm^3
• 极化性: 36.625343 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.55
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5