2-[3-(propan-2-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 859819
• 分子式: C14H16F4N4O
• 平均质量: 332.2966528
• 单一同位素质量: 332.12602403
• SMILES: n1(nc(nc1COCC(C(F)F)(F)F)C(C)C)c1ncccc1
• Canonical SMILES: FC(C(COCc1nc(nn1c1ccccn1)C(C)C)(F)F)F
• InChI: InChI=1S/C14H16F4N4O/c1-9(2)12-20-11(7-23-8-14(17,18)13(15)16)22(21-12)10-5-3-4-6-19-10/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: TUXKVYQXVRVSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-{3-isopropyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-isopropyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.459567
• LogD (pH = 7.4): 3.4595966
• Log P: 3.459597
• 摩尔折射率: 75.6987 cm^3
• 极化性: 27.677269 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6