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

• ChemBase编号: 716795
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)Nc1sc(nn1)C)C
• Canonical SMILES: O=C(NC(c1c(C)nn(c1C)C)C)Nc1nnc(s1)C
• InChI: InChI=1S/C12H18N6OS/c1-6(10-7(2)17-18(5)8(10)3)13-11(19)14-12-16-15-9(4)20-12/h6H,1-5H3,(H2,13,14,16,19)
• InChIKey: YNRRZROVPXFQRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.337323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5812836
• LogD (pH = 7.4): 0.5827856
• Log P: 0.58328724
• 摩尔折射率: 91.4156 cm^3
• 极化性: 28.656704 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.44
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3