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

• ChemBase编号: 770308
• 分子式: C15H19FN6O2
• 平均质量: 334.3487632
• 单一同位素质量: 334.1553521
• SMILES: n1(c2cc(NC(=O)NCCN3CCOCC3)c(cc2)F)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCCN1CCOCC1
• InChI: InChI=1S/C15H19FN6O2/c16-13-2-1-12(22-10-18-19-11-22)9-14(13)20-15(23)17-3-4-21-5-7-24-8-6-21/h1-2,9-11H,3-8H2,(H2,17,20,23)
• InChIKey: ZJDZUODNYLLSHK-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-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 3-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.43133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86723703
• LogD (pH = 7.4): -0.17565958
• Log P: -0.15335445
• 摩尔折射率: 99.969 cm^3
• 极化性: 32.977448 Å^3
• 极化表面积: 84.31 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: -0.06
• LOG S: -2.9
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5