1-(2-oxo-2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 485343
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(nnc1CCN(C(=O)Cn1c(=O)cccc1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2c1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C19H19N5O2/c25-17-8-4-5-10-23(17)14-18(26)22-11-9-16-20-21-19(24(16)13-12-22)15-6-2-1-3-7-15/h1-8,10H,9,11-14H2
• InChIKey: NJLCGZYNKNAPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-oxo-2-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethyl)pyridin-2-one
• 别名: 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.275248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39143807
• LogD (pH = 7.4): 0.39158097
• Log P: 0.3915828
• 摩尔折射率: 110.4815 cm^3
• 极化性: 37.26699 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.51
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3