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

• ChemBase编号: 820270
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(c3c(o2)cccc3)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-4-24-19(21-22(3)20(24)25)15-8-7-11-23(12-15)13-18-14(2)16-9-5-6-10-17(16)26-18/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3
• InChIKey: XWEOUNRMZCBPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]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): 0.43119943
• LogD (pH = 7.4): 2.198391
• Log P: 3.203854
• 摩尔折射率: 101.6523 cm^3
• 极化性: 39.863583 Å^3
• 极化表面积: 52.29 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: 1.55
• LOG S: -3.11
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 4