3,3,3-trifluoro-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 737828
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CC(F)(F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N6O/c1-22-12(9-23-6-4-19-10-23)20-21-14(22)11-3-2-5-24(8-11)13(25)7-15(16,17)18/h4,6,10-11H,2-3,5,7-9H2,1H3
• InChIKey: AXPVAFOUSCQMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.864964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4471718
• LogD (pH = 7.4): 0.01744294
• Log P: 0.0783011
• 摩尔折射率: 85.7604 cm^3
• 极化性: 30.874538 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5