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

• ChemBase编号: 766437
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12c(nnc1CCN(C(=O)c1cc(=O)n(cc1)CC)CC2)Cc1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-2-24-10-8-17(15-20(24)27)21(28)25-11-9-18-22-23-19(26(18)13-12-25)14-16-6-4-3-5-7-16/h3-8,10,15H,2,9,11-14H2,1H3
• InChIKey: WATUIUKMQQAEQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.637779
• LogD (pH = 7.4): 0.6380916
• Log P: 0.6380956
• 摩尔折射率: 109.2057 cm^3
• 极化性: 40.199387 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4