1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 852343
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1)C
• InChI: InChI=1S/C18H27N7O2/c1-13(2)27-10-17(26)23-7-5-14(6-8-23)18-22-21-16(25(18)15-3-4-15)9-24-12-19-11-20-24/h11-15H,3-10H2,1-2H3
• InChIKey: IEGOFLFQRUVFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-isopropoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isopropoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44196588
• LogD (pH = 7.4): -0.44161344
• Log P: -0.44160894
• 摩尔折射率: 113.413 cm^3
• 极化性: 37.918407 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.72
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7