N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 524663
• 分子式: C23H19FN6O
• 平均质量: 414.4349632
• 单一同位素质量: 414.16043748
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C23H19FN6O/c1-13-9-10-30-21(28-29-23(30)26-13)22(31)25-12-15-3-8-19-18(11-15)14(2)20(27-19)16-4-6-17(24)7-5-16/h3-11,27H,12H2,1-2H3,(H,25,31)
• InChIKey: LADYDWUQLCVZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.216228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.476659
• LogD (pH = 7.4): 2.476659
• Log P: 2.4766595
• 摩尔折射率: 119.02 cm^3
• 极化性: 45.117825 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -6.29
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4