2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

• ChemBase编号: 680980
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncn[nH]1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)NCc1ncn[nH]1
• InChI: InChI=1S/C21H22FN5O2/c1-13-15(9-20(29)23-10-19-24-12-25-26-19)21-17(7-4-8-18(21)28)27(13)11-14-5-2-3-6-16(14)22/h2-3,5-6,12H,4,7-11H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: KZFVIVSNMVQUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2H-1,2,4-triazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.2910385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8845462
• LogD (pH = 7.4): 1.8341542
• Log P: 1.8853005
• 摩尔折射率: 108.82 cm^3
• 极化性: 39.806107 Å^3
• 极化表面积: 92.67 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: 2
• Log P: 1.89
• LOG S: -4.34
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6