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

• ChemBase编号: 764853
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cc3c(OC(C3)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H28N4O2/c1-4-24-19(21-22(3)20(24)25)16-7-9-23(10-8-16)13-15-5-6-18-17(12-15)11-14(2)26-18/h5-6,12,14,16H,4,7-11,13H2,1-3H3
• InChIKey: IHRYYDBURATOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2784822
• LogD (pH = 7.4): 1.4237252
• Log P: 2.7541928
• 摩尔折射率: 102.2381 cm^3
• 极化性: 39.11669 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.61
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4