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

• ChemBase编号: 365004
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2n(c3ncccc3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-2-24-18(21-22-19(24)26)15-8-12-23(13-9-15)14-16-6-5-11-25(16)17-7-3-4-10-20-17/h3-7,10-11,15H,2,8-9,12-14H2,1H3,(H,22,26)
• InChIKey: CXSSLAKTBZMKBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44127846
• LogD (pH = 7.4): 1.2994878
• Log P: 2.3629093
• 摩尔折射率: 110.9363 cm^3
• 极化性: 38.29411 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5