3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 836755
• 分子式: C13H17ClN6O
• 平均质量: 308.76668
• 单一同位素质量: 308.11523687
• SMILES: n1c(n[nH]c1CCC(=O)N1CC(c2ncc[nH]2)CCC1)Cl
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H17ClN6O/c14-13-17-10(18-19-13)3-4-11(21)20-7-1-2-9(8-20)12-15-5-6-16-12/h5-6,9H,1-4,7-8H2,(H,15,16)(H,17,18,19)
• InChIKey: FKKWHJICBNOTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.380749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2385837
• LogD (pH = 7.4): 0.4327246
• Log P: 0.40154418
• 摩尔折射率: 80.4054 cm^3
• 极化性: 29.976986 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.3
• LOG S: -3.02
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4