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

• ChemBase编号: 764490
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC(CCn1ncnc1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H22FN5O/c1-15-18(17-8-5-9-19(23)22(17)26-15)12-21(29)27-20(16-6-3-2-4-7-16)10-11-28-14-24-13-25-28/h2-9,13-14,20,26H,10-12H2,1H3,(H,27,29)
• InChIKey: CRKYAMNJOCWHSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8557692
• LogD (pH = 7.4): 2.856011
• Log P: 2.856014
• 摩尔折射率: 121.8518 cm^3
• 极化性: 42.4717 Å^3
• 极化表面积: 75.6 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: 2.24
• LOG S: -3.97
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7