N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 545781
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C23H22FN5O/c1-14-18-12-15(5-10-19(18)26-21(14)16-6-8-17(24)9-7-16)13-25-23(30)22-28-27-20-4-2-3-11-29(20)22/h5-10,12,26H,2-4,11,13H2,1H3,(H,25,30)
• InChIKey: MGPQNVURTKSBTH-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}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4110112
• LogD (pH = 7.4): 3.4110801
• Log P: 3.4110827
• 摩尔折射率: 115.4854 cm^3
• 极化性: 44.566463 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.52
• LOG S: -5.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4