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

• ChemBase编号: 462468
• 分子式: C16H16FN3O
• 平均质量: 285.3161432
• 单一同位素质量: 285.12774037
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1[nH]ccc1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2[nH]ccc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H16FN3O/c1-9-10(2)20-15-11(6-12(17)7-13(9)15)8-19-16(21)14-4-3-5-18-14/h3-7,18,20H,8H2,1-2H3,(H,19,21)
• InChIKey: LFRZHMDGZYVPSU-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]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.78924
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 2.7263672
• LogD (pH = 7.4): 2.726367
• Log P: 2.7263672
• 摩尔折射率: 80.7758 cm^3
• 极化性: 30.681 Å^3
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 3
• Log P: 3.36
• LOG S: -4.15
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 3