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

• ChemBase编号: 618248
• 分子式: C15H14FN5OS
• 平均质量: 331.3679632
• 单一同位素质量: 331.09030931
• SMILES: c1([nH]c(nn1)NC(=O)NCc1sc(cc1)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NCc1ccc(s1)C
• InChI: InChI=1S/C15H14FN5OS/c1-9-6-7-10(23-9)8-17-15(22)19-14-18-13(20-21-14)11-4-2-3-5-12(11)16/h2-7H,8H2,1H3,(H3,17,18,19,20,21,22)
• InChIKey: MDPDBLBGZIHCFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1517625
• LogD (pH = 7.4): 2.887608
• Log P: 3.1571026
• 摩尔折射率: 99.0155 cm^3
• 极化性: 32.291096 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.354156

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.54
• LOG S: -4.64
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4