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

• ChemBase编号: 695498
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2onc(c2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1onc(c1)C)Cn1cncn1
• InChI: InChI=1S/C18H24N8O2/c1-3-26-16(10-25-12-19-11-20-25)21-22-18(26)14-4-6-24(7-5-14)17(27)9-15-8-13(2)23-28-15/h8,11-12,14H,3-7,9-10H2,1-2H3
• InChIKey: HEBPSLPLCOKXTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.89974105
• LogD (pH = 7.4): -0.89937514
• Log P: -0.89937043
• 摩尔折射率: 115.9625 cm^3
• 极化性: 37.961266 Å^3
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.69
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 6