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

• ChemBase编号: 429908
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1c(ncs1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1scnc1C
• InChI: InChI=1S/C12H18N6OS/c1-4-10-15-11(17-18(10)3)16-12(19)13-6-5-9-8(2)14-7-20-9/h7H,4-6H2,1-3H3,(H2,13,16,17,19)
• InChIKey: VXXXICHSNZEKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2802219
• LogD (pH = 7.4): 1.2805252
• Log P: 1.2805505
• 摩尔折射率: 90.6475 cm^3
• 极化性: 28.7069 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.75
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5