1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(propylsulfanyl)ethyl]urea

• ChemBase编号: 729252
• 分子式: C14H18FN5OS
• 平均质量: 323.3890232
• 单一同位素质量: 323.12160944
• SMILES: n1(c2cc(NC(=O)NCCSCCC)c(cc2)F)cnnc1
• Canonical SMILES: CCCSCCNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C14H18FN5OS/c1-2-6-22-7-5-16-14(21)19-13-8-11(3-4-12(13)15)20-9-17-18-10-20/h3-4,8-10H,2,5-7H2,1H3,(H2,16,19,21)
• InChIKey: MSJMVVQPXGTCJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.433016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6142868
• LogD (pH = 7.4): 1.6143831
• Log P: 1.614423
• 摩尔折射率: 99.3231 cm^3
• 极化性: 32.66857 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.36
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7