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

• ChemBase编号: 672817
• 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)c2onc(c2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1onc(c1)C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(11-23-9-6-19-12-23)20-21-17(25)14-4-7-24(8-5-14)18(26)15-10-13(2)22-27-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3
• InChIKey: LXAPSXSDVUCNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-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-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-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): -1.0411388
• LogD (pH = 7.4): -0.5763794
• Log P: -0.51567024
• 摩尔折射率: 101.6851 cm^3
• 极化性: 36.782413 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: -1.28
• LOG S: -2.11
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5