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

• ChemBase编号: 787787
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(NC(=O)NCCc2cn(nc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS/c1-11-18-15(23-20-11)19-14(22)16-8-7-12-9-17-21(10-12)13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H2,16,18,19,20,22)
• InChIKey: MVGNUJICWNBHOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.669976
• 摩尔折射率: 91.3431 cm^3
• 极化性: 33.56839 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.279138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6699233
• LogD (pH = 7.4): 2.6694221

Provided by Chembridge

• Log P: 2.48
• LOG S: -3.71
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2