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

• ChemBase编号: 830217
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Cc1c([nH]c2c1cccc2F)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23FN4O/c1-11-8-12(2)24(23-11)13(3)10-21-18(25)9-16-14(4)22-19-15(16)6-5-7-17(19)20/h5-8,13,22H,9-10H2,1-4H3,(H,21,25)
• InChIKey: WNYMAZNMKAOHIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464963
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4430513
• LogD (pH = 7.4): 2.445805
• Log P: 2.4458404
• 摩尔折射率: 107.6895 cm^3
• 极化性: 37.28627 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: 2.5
• LOG S: -3.83
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5