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

• ChemBase编号: 705526
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1ccccc1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C21H24N4O2/c26-20-8-7-18(15-5-2-1-3-6-15)19(20)12-21(27)23-13-16-11-17-14-22-9-4-10-25(17)24-16/h1-3,5-6,11,22H,4,7-10,12-14H2,(H,23,27)
• InChIKey: GMXSFTRSUYRIRN-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 7.4): -0.16252646
• Log P: 1.0945483
• 摩尔折射率: 115.4748 cm^3
• 极化性: 39.92206 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.082275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7910205

Provided by Chembridge

• Log P: 0.65
• LOG S: -2.41
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2