1-methyl-3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 579239
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(cco2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-10-12-27-17(14)19(25)23-11-6-7-15(13-23)18-21-22(2)20(26)24(18)16-8-4-3-5-9-16/h3-5,8-10,12,15H,6-7,11,13H2,1-2H3
• InChIKey: YRUYKWVZEBEWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-[1-(3-methyl-2-furoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8427222
• LogD (pH = 7.4): 2.8427222
• Log P: 2.8427222
• 摩尔折射率: 100.6827 cm^3
• 极化性: 37.753532 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.66
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 3