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

• ChemBase编号: 594714
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-15(2)21-23-22-18-8-9-24(10-11-26(18)21)20(28)14-25-13-17(12-19(25)27)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3
• InChIKey: BYVZMEJTRKNCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.458132
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63526016
• LogD (pH = 7.4): 0.6356994
• Log P: 0.635705
• 摩尔折射率: 107.8012 cm^3
• 极化性: 40.68842 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3