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

• ChemBase编号: 480301
• 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)C1CN(Cc2n(c3ncccc3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-2-24-18(21-22-19(24)26)15-7-5-11-23(13-15)14-16-8-6-12-25(16)17-9-3-4-10-20-17/h3-4,6,8-10,12,15H,2,5,7,11,13-14H2,1H3,(H,22,26)
• InChIKey: VAJIBZYKSGETOZ-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-3-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-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 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
• Acid pKa: 10.509967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41947404
• LogD (pH = 7.4): 2.1387541
• Log P: 2.645937
• 摩尔折射率: 110.7823 cm^3

Provided by Chembridge

• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.29