1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 327722
• 分子式: C9H12N6OS
• 平均质量: 252.29618
• 单一同位素质量: 252.07933003
• SMILES: c1(nnn(c1)C)NC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCc1csc(n1)C
• InChI: InChI=1S/C9H12N6OS/c1-6-11-7(5-17-6)3-10-9(16)12-8-4-15(2)14-13-8/h4-5H,3H2,1-2H3,(H2,10,12,16)
• InChIKey: MCSVXYKLZCDXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 3-(1-methyl-1,2,3-triazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.912815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32933706
• LogD (pH = 7.4): 0.3301918
• Log P: 0.33033097
• 摩尔折射率: 75.8078 cm^3
• 极化性: 23.31939 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: -0.84
• LOG S: -1.63
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3