2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 627262
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N5O2/c26-19(22-11-17-10-18-12-21-7-4-8-25(18)23-17)14-24-13-16(9-20(24)27)15-5-2-1-3-6-15/h1-3,5-6,10,16,21H,4,7-9,11-14H2,(H,22,26)
• InChIKey: LFEFCWGRMKGVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.662433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2474182
• LogD (pH = 7.4): -1.6189238
• Log P: -0.36184984
• 摩尔折射率: 113.5404 cm^3
• 极化性: 39.39326 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.81
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5