2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

• ChemBase编号: 399295
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1Cc2c([nH]nc2)CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H19FN4O/c1-10-14(13-3-2-4-15(19)18(13)21-10)8-17(24)22-12-5-6-16-11(7-12)9-20-23-16/h2-4,9,12,21H,5-8H2,1H3,(H,20,23)(H,22,24)
• InChIKey: BFWRAOBMOVYAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.57

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.2844515
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.0942743
• LogD (pH = 7.4): 2.094387
• Log P: 2.094389
• 摩尔折射率: 91.2044 cm^3
• 极化性: 34.874683 Å^3
• 极化表面积: 73.57 Å^2