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

• ChemBase编号: 457978
• 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)c2onc(c2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1onc(c1)C)Cn1cccn1
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(12-24-8-4-7-19-24)20-21-17(25)14-5-9-23(10-6-14)18(26)15-11-13(2)22-27-15/h4,7-8,11,14H,3,5-6,9-10,12H2,1-2H3
• InChIKey: JGDVNQTUCAUDHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19329871
• LogD (pH = 7.4): -0.19301975
• Log P: -0.1930162
• 摩尔折射率: 112.737 cm^3
• 极化性: 36.77641 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: -0.9
• LOG S: -2.44
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5