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

• ChemBase编号: 626424
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2oc(cc2)C2OCCCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H30N4O3/c1-2-24-19(21-22-20(24)25)13-15-8-10-23(11-9-15)14-16-6-7-18(27-16)17-5-3-4-12-26-17/h6-7,15,17H,2-5,8-14H2,1H3,(H,22,25)
• InChIKey: JGOJQRQKKNKVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.520342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5372083
• LogD (pH = 7.4): 1.2338817
• Log P: 2.1864836
• 摩尔折射率: 103.3726 cm^3
• 极化性: 39.77636 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.14
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6