2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 421949
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2onc(c2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H22N8O2/c1-12-7-14(27-22-12)8-16(26)24-5-3-13(4-6-24)17-21-20-15(23(17)2)9-25-11-18-10-19-25/h7,10-11,13H,3-6,8-9H2,1-2H3
• InChIKey: IHUZVYKWQBQIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(3-methylisoxazol-5-yl)acetyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2565571
• LogD (pH = 7.4): -1.2561831
• Log P: -1.2561784
• 摩尔折射率: 111.2139 cm^3
• 极化性: 36.1345 Å^3
• 极化表面积: 107.76 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: 7
• 质子供体: 0
• Log P: -1.26
• LOG S: -2.13
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 5