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

• ChemBase编号: 823237
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCn1ncc2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H21FN4O/c1-14-17(16-7-4-8-18(22)21(16)25-14)12-20(27)23-10-5-11-26-19-9-3-2-6-15(19)13-24-26/h2-4,6-9,13,25H,5,10-12H2,1H3,(H,23,27)
• InChIKey: JYCUZZDAMNHJKP-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-(1H-indazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(indazol-1-yl)propyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(1H-indazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.493587
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7771578
• LogD (pH = 7.4): 2.7771711
• Log P: 2.7771714
• 摩尔折射率: 114.7226 cm^3
• 极化性: 41.279022 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: 3.12
• LOG S: -5.63
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6