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

• ChemBase编号: 635774
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc(o2)c2n[nH]cc2)nn(c1=O)C
• InChI: InChI=1S/C19H26N6O2/c1-3-25-18(22-23(2)19(25)26)12-14-7-10-24(11-8-14)13-15-4-5-17(27-15)16-6-9-20-21-16/h4-6,9,14H,3,7-8,10-13H2,1-2H3,(H,20,21)
• InChIKey: JNCRZHWXCLDFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[(1-{[5-(1H-pyrazol-3-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-2-methyl-5-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[(1-{[5-(1H-pyrazol-3-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: 13.207295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0926747
• LogD (pH = 7.4): 0.59972054
• Log P: 1.9615096
• 摩尔折射率: 103.3416 cm^3
• 极化性: 40.202362 Å^3
• 极化表面积: 80.97 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: 2.29
• LOG S: -3.85
• 极化表面积: 84.88 Å^2
• 可自由旋转的化学键: 6