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

• ChemBase编号: 835018
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C(n1nccc1)CC)F
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H21FN4O/c1-4-16(23-7-5-6-21-23)18(24)20-10-13-8-14(19)9-15-11(2)12(3)22-17(13)15/h5-9,16,22H,4,10H2,1-3H3,(H,20,24)
• InChIKey: JNJHOZQFGULRTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550661
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0659244
• LogD (pH = 7.4): 3.0660276
• Log P: 3.066029
• 摩尔折射率: 102.8892 cm^3
• 极化性: 35.51906 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.98
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5