2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 368742
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(13-23-19(25)17-7-4-10-22(17)14-20-23)21-11-8-16(9-12-21)15-5-2-1-3-6-15/h1-8,10,14H,9,11-13H2
• InChIKey: OHDWWFCDLCDGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.568347
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2080908
• LogD (pH = 7.4): 1.2082331
• Log P: 1.2082349
• 摩尔折射率: 95.3837 cm^3
• 极化性: 35.506424 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.12
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3