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

• ChemBase编号: 614191
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: n1c(n[nH]c1NC(=O)N(CCc1c(ncs1)C)C)c1occc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C14H16N6O2S/c1-9-11(23-8-15-9)5-6-20(2)14(21)17-13-16-12(18-19-13)10-4-3-7-22-10/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,18,19,21)
• InChIKey: WKHAFYSYYQTDMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.850674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.177116
• LogD (pH = 7.4): 1.579846
• Log P: 2.195895
• 摩尔折射率: 98.5899 cm^3
• 极化性: 32.33532 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5