3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 338853
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCN1Cc2c(C1=O)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O2/c25-18(6-9-23-13-14-4-1-2-5-17(14)19(23)26)21-11-15-10-16-12-20-7-3-8-24(16)22-15/h1-2,4-5,10,20H,3,6-9,11-13H2,(H,21,25)
• InChIKey: FRIDEUAJECSFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(1-oxo-3H-isoindol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.890675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1307843
• LogD (pH = 7.4): -1.5022902
• Log P: -0.24521515
• 摩尔折射率: 110.003 cm^3
• 极化性: 37.33694 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: -1.45
• LOG S: -1.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5