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

• ChemBase编号: 642338
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C22H21FN4O2/c1-14-19(18-7-4-8-20(23)22(18)26-14)10-21(28)24-11-15-12-25-27(13-15)16-5-3-6-17(9-16)29-2/h3-9,12-13,26H,10-11H2,1-2H3,(H,24,28)
• InChIKey: VGGXEHIRZRIJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1213417
• LogD (pH = 7.4): 3.1213727
• Log P: 3.1213732
• 摩尔折射率: 109.9746 cm^3
• 极化性: 42.86321 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6