3-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 498263
• 分子式: C17H23FN6O2
• 平均质量: 362.4019232
• 单一同位素质量: 362.18665223
• SMILES: n1(c2cc(NC(=O)NCCN3C(CO)CCCC3)c(cc2)F)cnnc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C17H23FN6O2/c18-15-5-4-13(24-11-20-21-12-24)9-16(15)22-17(26)19-6-8-23-7-2-1-3-14(23)10-25/h4-5,9,11-12,14,25H,1-3,6-8,10H2,(H2,19,22,26)
• InChIKey: YGBWSMRRMQUCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.431481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3202994
• LogD (pH = 7.4): -0.5464438
• Log P: 0.2851772
• 摩尔折射率: 108.999 cm^3
• 极化性: 36.56839 Å^3
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 6