4-ethyl-1-methyl-3-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 520066
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c3oc(cc3ccc2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H24N4O3/c1-4-24-18(21-22(3)20(24)26)15-8-6-10-23(12-15)19(25)16-9-5-7-14-11-13(2)27-17(14)16/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3
• InChIKey: GTEIVDHTCQBWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidin-3-yl}-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): 2.3265884
• LogD (pH = 7.4): 2.3265884
• Log P: 2.3265884
• 摩尔折射率: 102.2124 cm^3
• 极化性: 39.342384 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: 0.18
• LOG S: -3.35
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 3