3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(4-phenyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 700672
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H20N6OS/c1-11(2)23-12(3)20-16(22-23)21-17(24)18-9-14-15(19-10-25-14)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3,(H2,18,21,22,24)
• InChIKey: OUVGSLARAQFKED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.966411
• LogD (pH = 7.4): 2.96642
• Log P: 2.9664419
• 摩尔折射率: 110.4953 cm^3
• 极化性: 37.80168 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.681289
• 质子受体: 4