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

• ChemBase编号: 613117
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: s1c(nnc1c1ccccc1)NC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H18N6OS/c1-11-10-12(2)22(21-11)9-8-17-15(23)18-16-20-19-14(24-16)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H2,17,18,20,23)
• InChIKey: GHUYBZWJVXDDPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1426797
• LogD (pH = 7.4): 2.145131
• Log P: 2.1456654
• 摩尔折射率: 117.1341 cm^3
• 极化性: 35.33796 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.34
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5