N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-9H-fluorene-9-carboxamide

• ChemBase编号: 865204
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(c2c(c3c1cccc3)cccc2)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1c2ccccc2c2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C22H23N3O2/c1-24-14-16(13-23-24)15-25(11-12-27-2)22(26)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,13-14,21H,11-12,15H2,1-2H3
• InChIKey: FUAVHSFHCXURRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-9H-fluorene-9-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-9H-fluorene-9-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-9H-fluorene-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.803818
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7074506
• LogD (pH = 7.4): 2.70753
• Log P: 2.707531
• 摩尔折射率: 117.2884 cm^3
• 极化性: 41.66641 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.44
• LOG S: -5.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6