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

• ChemBase编号: 784058
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2onc(c2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H23N7O2/c1-3-14-10-15(27-22-14)18(26)24-8-4-6-13(11-24)17-21-20-16(23(17)2)12-25-9-5-7-19-25/h5,7,9-10,13H,3-4,6,8,11-12H2,1-2H3
• InChIKey: STZWNVGAAJUYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-3-[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): 0.30633458
• LogD (pH = 7.4): 0.30661556
• Log P: 0.30661917
• 摩尔折射率: 112.4613 cm^3
• 极化性: 36.77617 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: -0.86
• LOG S: -2.47
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5