3-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-indazole

• ChemBase编号: 625735
• 分子式: C16H16F3N5O
• 平均质量: 351.3263496
• 单一同位素质量: 351.13069482
• SMILES: c1(c2n[nH]c3c2cccc3)nc(nn1CC(F)(F)F)C1CCOCC1
• Canonical SMILES: FC(Cn1nc(nc1c1n[nH]c2c1cccc2)C1CCOCC1)(F)F
• InChI: InChI=1S/C16H16F3N5O/c17-16(18,19)9-24-15(13-11-3-1-2-4-12(11)21-22-13)20-14(23-24)10-5-7-25-8-6-10/h1-4,10H,5-9H2,(H,21,22)
• InChIKey: YMKUCRKYMXTAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-indazole
• IUPAC传统名: 3-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-indazole
• 别名: 3-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.645058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2775052
• LogD (pH = 7.4): 3.2772717
• Log P: 3.2775118
• 摩尔折射率: 107.7054 cm^3
• 极化性: 32.76753 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.7
• LOG S: -4.07
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4