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

• ChemBase编号: 727156
• 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(ccc2)c2cnccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-2-24-18(21-22-19(24)26)15-7-11-23(12-8-15)14-17-6-4-10-25(17)16-5-3-9-20-13-16/h3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3,(H,22,26)
• InChIKey: FTXWLNSROHKJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{[1-(pyridin-3-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-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-pyridin-3-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: 10.5217495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1664393
• LogD (pH = 7.4): 0.6774989
• Log P: 1.7671562
• 摩尔折射率: 110.6228 cm^3
• 极化性: 38.96553 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