N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-9H-fluorene-9-carboxamide

• ChemBase编号: 706520
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C21H22N4O/c1-14(2)25-13-22-23-19(25)12-24(3)21(26)20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,13-14,20H,12H2,1-3H3
• InChIKey: WHKILYNFBGJBMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-9H-fluorene-9-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-9H-fluorene-9-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-9H-fluorene-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.80855
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.317838
• LogD (pH = 7.4): 2.3179488
• Log P: 2.3179502
• 摩尔折射率: 103.9036 cm^3
• 极化性: 40.105663 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4