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

• ChemBase编号: 667918
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cc(n3nccc3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N6O/c1-3-25-19(22-23(2)20(25)27)17-8-12-24(13-9-17)15-16-6-4-7-18(14-16)26-11-5-10-21-26/h4-7,10-11,14,17H,3,8-9,12-13,15H2,1-2H3
• InChIKey: MPSGMUFDJPJRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[3-(1H-pyrazol-1-yl)benzyl]piperidin-4-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): -0.65604776
• LogD (pH = 7.4): 0.9408084
• Log P: 2.5412192
• 摩尔折射率: 106.4082 cm^3
• 极化性: 40.798725 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: 0.44
• LOG S: -2.25
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5