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

• ChemBase编号: 820332
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)Nc1scnn1)C
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)Nc1nncs1
• InChI: InChI=1S/C10H14N6OS/c1-7-8(5-16(3)14-7)4-15(2)10(17)12-9-13-11-6-18-9/h5-6H,4H2,1-3H3,(H,12,13,17)
• InChIKey: NTSZPXGZBMHKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.204984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06704853
• LogD (pH = 7.4): 0.067107305
• Log P: 0.06776221
• 摩尔折射率: 82.3031 cm^3
• 极化性: 25.160988 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: -0.18
• LOG S: -2.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3