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

• ChemBase编号: 454851
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2onc(c2)CC)CCC1)C
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O2/c1-3-14-9-15(27-22-14)18(26)25-7-4-5-13(10-25)17-21-20-16(23(17)2)11-24-8-6-19-12-24/h6,8-9,12-13H,3-5,7,10-11H2,1-2H3
• InChIKey: XEFAKMWKDLFBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.5415067
• LogD (pH = 7.4): -0.07674427
• Log P: -0.016034858
• 摩尔折射率: 101.4094 cm^3
• 极化性: 36.782173 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: -1.23
• LOG S: -2.15
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5