1-{2-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 598375
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(n(nc1C)CCc1ccccc1)CCn1c(=O)cccc1
• Canonical SMILES: Cc1nc(n(n1)CCc1ccccc1)CCn1ccccc1=O
• InChI: InChI=1S/C18H20N4O/c1-15-19-17(11-13-21-12-6-5-9-18(21)23)22(20-15)14-10-16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: HTVXOIKYWCXNBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7514815
• LogD (pH = 7.4): 2.7515612
• Log P: 2.751562
• 摩尔折射率: 103.6505 cm^3
• 极化性: 34.021187 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6