1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 784353
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncoc2CC)CC1)C)Cn1nccc1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H23N7O2/c1-3-14-16(19-12-27-14)18(26)24-9-5-13(6-10-24)17-22-21-15(23(17)2)11-25-8-4-7-20-25/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3
• InChIKey: TYNDNRIGLFKVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08379458
• LogD (pH = 7.4): 0.084080935
• Log P: 0.084084585
• 摩尔折射率: 112.0885 cm^3
• 极化性: 36.775703 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: -0.66
• LOG S: -2.64
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5