N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(7-fluoro-1H-indol-1-yl)acetamide

• ChemBase编号: 745560
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1ccc2c1c(F)ccc2
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1ccc2c1c(F)ccc2
• InChI: InChI=1S/C20H23FN4O/c1-14-12-18(25(23-14)16-7-3-2-4-8-16)22-19(26)13-24-11-10-15-6-5-9-17(21)20(15)24/h5-6,9-12,16H,2-4,7-8,13H2,1H3,(H,22,26)
• InChIKey: VGXIKJXFJMWMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(7-fluoro-1H-indol-1-yl)acetamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(7-fluoroindol-1-yl)acetamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(7-fluoro-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.057722
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7978797
• LogD (pH = 7.4): 3.7984545
• Log P: 3.7984629
• 摩尔折射率: 110.3819 cm^3
• 极化性: 38.469257 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.16
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4