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

• ChemBase编号: 705337
• 分子式: C11H16N6OS
• 平均质量: 280.34934
• 单一同位素质量: 280.11063016
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)Nc1sc(nn1)C)C
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)Nc1nnc(s1)C
• InChI: InChI=1S/C11H16N6OS/c1-7-9(6-17(4)15-7)5-16(3)11(18)12-10-14-13-8(2)19-10/h6H,5H2,1-4H3,(H,12,14,18)
• InChIKey: CCDACXUPSLSBSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.304505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19011381
• LogD (pH = 7.4): 0.19030423
• Log P: 0.19082694
• 摩尔折射率: 86.7438 cm^3
• 极化性: 26.906603 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.32
• LOG S: -2.83
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3