5-[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-2-one

• ChemBase编号: 754572
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CN(C(=O)CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCC(=O)N(C1)C)Cn1cncn1
• InChI: InChI=1S/C18H21N7O2/c1-23-9-13(7-8-17(23)26)18-21-16(10-24-12-19-11-20-24)22-25(18)14-5-3-4-6-15(14)27-2/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: ZJSFHIKJJCNHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-2-one
• IUPAC传统名: 5-[2-(2-methoxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one
• 别名: 5-[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8086773
• LogD (pH = 7.4): 0.8088937
• Log P: 0.8088965
• 摩尔折射率: 111.8963 cm^3
• 极化性: 37.881943 Å^3
• 极化表面积: 90.96 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: 0.42
• LOG S: -2.24
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5