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

• ChemBase编号: 422809
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)CC)CC2)c1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-2-22-13-15(12-17(22)25)19(26)23-9-8-16-20-21-18(24(16)11-10-23)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: NQZWABREFNEVFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.052443355
• LogD (pH = 7.4): 0.052586384
• Log P: 0.052588206
• 摩尔折射率: 109.444 cm^3
• 极化性: 37.75365 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: -2.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3