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

• ChemBase编号: 697794
• 分子式: C18H24FN5OS
• 平均质量: 377.4794632
• 单一同位素质量: 377.16855963
• SMILES: n1(c2cc(NC(=O)NCCCSC3CCCCC3)c(cc2)F)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCCCSC1CCCCC1
• InChI: InChI=1S/C18H24FN5OS/c19-16-8-7-14(24-12-21-22-13-24)11-17(16)23-18(25)20-9-4-10-26-15-5-2-1-3-6-15/h7-8,11-13,15H,1-6,9-10H2,(H2,20,23,25)
• InChIKey: WRMGJXIKECEJJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.435911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6463163
• LogD (pH = 7.4): 2.6464126
• Log P: 2.6464524
• 摩尔折射率: 115.8253 cm^3
• 极化性: 39.288452 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: 3.36
• LOG S: -4.82
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7