2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

• ChemBase编号: 641521
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCc1cn(nc1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O/c1-12-15(14-6-3-7-16(19)18(14)22-12)9-17(24)20-8-4-5-13-10-21-23(2)11-13/h3,6-7,10-11,22H,4-5,8-9H2,1-2H3,(H,20,24)
• InChIKey: YVJNJZNGNNAANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464433
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3542118
• LogD (pH = 7.4): 2.3543146
• Log P: 2.3543158
• 摩尔折射率: 103.4091 cm^3
• 极化性: 35.522675 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.92
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6