4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 563618
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1nocc1)Cn1ccnc1C
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(12-24-10-7-19-13(24)2)20-21-17(25)14-4-8-23(9-5-14)18(26)15-6-11-27-22-15/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3
• InChIKey: GMZYLEOULXDFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(isoxazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0632086
• LogD (pH = 7.4): -0.2804289
• Log P: -0.058126446
• 摩尔折射率: 101.2848 cm^3
• 极化性: 36.784897 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.46
• LOG S: -1.96
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5