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

• ChemBase编号: 736634
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H24FN5O/c1-13-16(15-8-5-9-17(21)20(15)24-13)10-19(27)22-11-18-25-23-12-26(18)14-6-3-2-4-7-14/h5,8-9,12,14,24H,2-4,6-7,10-11H2,1H3,(H,22,27)
• InChIKey: WLWRPAVZFMKMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2103055
• LogD (pH = 7.4): 2.2104146
• Log P: 2.2104173
• 摩尔折射率: 103.5586 cm^3
• 极化性: 39.451015 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: 2.44
• LOG S: -3.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5