2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 373631
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H18FN5O/c1-13-17(16-3-2-4-18(21)20(16)25-13)9-19(27)23-10-14-5-7-15(8-6-14)26-12-22-11-24-26/h2-8,11-12,25H,9-10H2,1H3,(H,23,27)
• InChIKey: IOEBKGZTSKEPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.360815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.592427
• LogD (pH = 7.4): 2.5925236
• Log P: 2.5925248
• 摩尔折射率: 102.6855 cm^3
• 极化性: 39.46034 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.47
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5