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

• ChemBase编号: 469667
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H20N6OS/c1-11(2)8-14-20-16(23-22-14)21-17(24)18-9-15-19-13(10-25-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H3,18,20,21,22,23,24)
• InChIKey: RHGPNKBJADZMFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.65984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7505262
• LogD (pH = 7.4): 2.7304537
• Log P: 2.7511115
• 摩尔折射率: 99.2681 cm^3
• 极化性: 37.892715 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.54
• LOG S: -4.82
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6