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

• ChemBase编号: 600482
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCCc1sccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCCc1cccs1
• InChI: InChI=1S/C13H19N5OS/c1-9(2)18-10(3)15-12(17-18)16-13(19)14-7-6-11-5-4-8-20-11/h4-5,8-9H,6-7H2,1-3H3,(H2,14,16,17,19)
• InChIKey: CTQWZEBRDZXZDE-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-[2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[2-(thiophen-2-yl)ethyl]urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.690695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3436759
• LogD (pH = 7.4): 2.3436553
• Log P: 2.3436766
• 摩尔折射率: 92.4939 cm^3
• 极化性: 29.620325 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.73
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5