1-(4-ethenylbenzoyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 356909
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1)CC)Cn1nccc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C22H26N6O/c1-3-17-6-8-19(9-7-17)22(29)26-14-10-18(11-15-26)21-25-24-20(28(21)4-2)16-27-13-5-12-23-27/h3,5-9,12-13,18H,1,4,10-11,14-16H2,2H3
• InChIKey: ODRYPMFNHJHPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethenylbenzoyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-ethenylbenzoyl)-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-vinylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1274877
• LogD (pH = 7.4): 2.1277657
• Log P: 2.1277692
• 摩尔折射率: 126.5123 cm^3
• 极化性: 42.447514 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.29
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6