1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one

• ChemBase编号: 363972
• 分子式: C15H20F3N7O
• 平均质量: 371.3608096
• 单一同位素质量: 371.16814296
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC(F)(F)F)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N7O/c1-2-25-12(8-24-10-19-9-20-24)21-22-14(25)11-3-5-23(6-4-11)13(26)7-15(16,17)18/h9-11H,2-8H2,1H3
• InChIKey: CFMFGNNTZCYEBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0850317
• LogD (pH = 7.4): -0.08481624
• Log P: -0.08466403
• 摩尔折射率: 100.889 cm^3
• 极化性: 31.883194 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.37
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6