4,6-dimethyl-3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 406525
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-12-14(2)21-19(26)17(13)20(27)24-9-8-16-22-23-18(25(16)11-10-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,26)
• InChIKey: KFXFLIYXXDPWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7224543
• LogD (pH = 7.4): 0.72250926
• Log P: 0.72260046
• 摩尔折射率: 115.6756 cm^3
• 极化性: 39.106922 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.8
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2