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

• ChemBase编号: 390742
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2n(c3ncccn3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H25N7O/c1-3-25-17(22-23(2)19(25)27)15-7-12-24(13-8-15)14-16-6-4-11-26(16)18-20-9-5-10-21-18/h4-6,9-11,15H,3,7-8,12-14H2,1-2H3
• InChIKey: CONYYCRNDTVUHH-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71276724
• LogD (pH = 7.4): 1.0505157
• Log P: 2.092196
• 摩尔折射率: 114.2867 cm^3
• 极化性: 39.260605 Å^3
• 极化表面积: 69.86 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5