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

• ChemBase编号: 357379
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)COC(C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)COC(C)C)Cn1ccnc1C
• InChI: InChI=1S/C19H30N6O2/c1-5-25-17(12-24-11-8-20-15(24)4)21-22-19(25)16-6-9-23(10-7-16)18(26)13-27-14(2)3/h8,11,14,16H,5-7,9-10,12-13H2,1-4H3
• InChIKey: LMEZVFIMCRGHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-isopropoxyethanone
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0685173
• LogD (pH = 7.4): -0.28573763
• Log P: -0.063435175
• 摩尔折射率: 105.1651 cm^3
• 极化性: 39.418076 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.52
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7