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

• ChemBase编号: 406262
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(ccc2)c2cnccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-3-25-19(22-23(2)20(25)27)16-7-5-11-24(14-16)15-18-9-6-12-26(18)17-8-4-10-21-13-17/h4,6,8-10,12-13,16H,3,5,7,11,14-15H2,1-2H3
• InChIKey: QOFBZTPLUOHFKE-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.048498478
• LogD (pH = 7.4): 1.7764436
• Log P: 2.2751553
• 摩尔折射率: 115.3655 cm^3
• 极化性: 40.807686 Å^3
• 极化表面积: 56.97 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: 0
• Log P: 0.01
• LOG S: -3.19
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5