5-fluoro-3-methyl-2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 791437
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2[nH]c3c(c2C)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H20FN5/c1-10-13-8-12(18)5-6-14(13)20-15(10)9-23-7-3-4-16(23)17-19-11(2)21-22-17/h5-6,8,16,20H,3-4,7,9H2,1-2H3,(H,19,21,22)
• InChIKey: PIQITDYVTKPHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 8.366261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9915851
• LogD (pH = 7.4): 3.05097
• Log P: 2.9938853
• 摩尔折射率: 89.5341 cm^3
• 极化性: 34.224434 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.91
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3