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

• ChemBase编号: 419467
• 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)Cc2nonc2C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cc1nonc1C
• InChI: InChI=1S/C17H22N8O2/c1-12-14(22-27-21-12)10-16(26)24-8-4-13(5-9-24)17-20-19-15(23(17)2)11-25-7-3-6-18-25/h3,6-7,13H,4-5,8-11H2,1-2H3
• InChIKey: FJKYWROQNNGPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8797996
• LogD (pH = 7.4): -0.8795133
• Log P: -0.8795097
• 摩尔折射率: 110.7189 cm^3
• 极化性: 36.147873 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: -0.57
• LOG S: -2.72
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 5