N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 825742
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCCc1c[nH]nc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCCc1c[nH]nc1)F
• InChI: InChI=1S/C19H23FN4O/c1-3-17-12(2)16-8-15(20)7-14(19(16)24-17)11-21-18(25)6-4-5-13-9-22-23-10-13/h7-10,24H,3-6,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FEVGWYFZJGFNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.235988
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4223473
• LogD (pH = 7.4): 3.4224892
• Log P: 3.422491
• 摩尔折射率: 97.6043 cm^3
• 极化性: 37.35871 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.24
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 7