3-{[1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-7-fluoro-2-methyl-1H-indole

• ChemBase编号: 318843
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(n(nc(n1)C1CCOCC1)C(C)(C)C)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1nc(nn1C(C)(C)C)C1CCOCC1)cccc2F
• InChI: InChI=1S/C21H27FN4O/c1-13-16(15-6-5-7-17(22)19(15)23-13)12-18-24-20(14-8-10-27-11-9-14)25-26(18)21(2,3)4/h5-7,14,23H,8-12H2,1-4H3
• InChIKey: VMWZMHVZUQMTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-7-fluoro-2-methyl-1H-indole
• IUPAC传统名: 3-{[2-tert-butyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-7-fluoro-2-methyl-1H-indole
• 别名: 3-{[1-tert-butyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-7-fluoro-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.700702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8412552
• LogD (pH = 7.4): 3.84144
• Log P: 3.8414423
• 摩尔折射率: 116.9314 cm^3
• 极化性: 40.603405 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 3.25
• LOG S: -4.68
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4