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

• ChemBase编号: 707415
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C)C)NCc1csc(n1)C
• InChI: InChI=1S/C10H14N6OS/c1-6-12-9(15-16(6)3)14-10(17)11-4-8-5-18-7(2)13-8/h5H,4H2,1-3H3,(H2,11,14,15,17)
• InChIKey: OICMEUXWAJHUIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23108755
• LogD (pH = 7.4): 0.2320463
• Log P: 0.2320804
• 摩尔折射率: 80.6981 cm^3
• 极化性: 25.060741 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: 0.83
• LOG S: -1.85
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3