N-(2-fluoro-4-methylphenyl)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 549971
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: c1(nnn(c1)CC(=O)Nc1c(cc(cc1)C)F)c1cnc(nc1)c1occc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)Cn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H15FN6O2/c1-12-4-5-15(14(20)7-12)23-18(27)11-26-10-16(24-25-26)13-8-21-19(22-9-13)17-3-2-6-28-17/h2-10H,11H2,1H3,(H,23,27)
• InChIKey: MTJVWUJXZZSXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-{4-[2-(2-furyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.54129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9982061
• LogD (pH = 7.4): 2.998177
• Log P: 2.9982073
• 摩尔折射率: 122.1684 cm^3
• 极化性: 38.502335 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5