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

• ChemBase编号: 847076
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CC(F)(F)F)Cn1cncc1
• InChI: InChI=1S/C16H21F3N6O/c1-2-25-13(10-23-8-5-20-11-23)21-22-15(25)12-3-6-24(7-4-12)14(26)9-16(17,18)19/h5,8,11-12H,2-4,6-7,9-10H2,1H3
• InChIKey: PLXFWWCECKEYQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.86835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2462677
• LogD (pH = 7.4): 0.21834478
• Log P: 0.2792016
• 摩尔折射率: 90.663 cm^3
• 极化性: 32.68052 Å^3

Provided by Chembridge

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.92