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

• ChemBase编号: 551172
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc(n1)CCc1ccccc1)Cc1c(=O)[nH][nH]c1C)c1ncccc1
• Canonical SMILES: Cc1[nH][nH]c(=O)c1Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-14-16(20(27)24-23-14)13-19-22-17(11-10-15-7-3-2-4-8-15)25-26(19)18-9-5-6-12-21-18/h2-9,12H,10-11,13H2,1H3,(H2,23,24,27)
• InChIKey: KRTNNUHCDBPOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-methyl-4-{[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyrazol-3-one
• 别名: 5-methyl-4-{[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.9341865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0016937
• LogD (pH = 7.4): 2.897442
• Log P: 3.0032635
• 摩尔折射率: 115.5789 cm^3
• 极化性: 38.659348 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.46
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6