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

• ChemBase编号: 773147
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1ccc(c2nnc([nH]2)C)cc1)C)C
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H22N6OS/c1-10(16-11(2)26-13(4)20-16)24(5)18(25)21-15-8-6-14(7-9-15)17-19-12(3)22-23-17/h6-10H,1-5H3,(H,21,25)(H,19,22,23)
• InChIKey: XVTIIVVGCUTHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.570943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1913383
• LogD (pH = 7.4): 2.1957824
• Log P: 2.1961036
• 摩尔折射率: 115.3941 cm^3
• 极化性: 38.8911 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4