3-[5-(3-methyl-2-phenylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 793294
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(c1ccccc1)C(C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C(c1ccccc1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-15(2)20(16-7-4-3-5-8-16)21(27)23-11-6-12-24-18(14-23)13-17(22-24)9-10-19(25)26/h3-5,7-8,13,15,20H,6,9-12,14H2,1-2H3,(H,25,26)
• InChIKey: POUXGOITHBGHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-methyl-2-phenylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-methyl-2-phenylbutanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-methyl-2-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9414623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87378407
• LogD (pH = 7.4): -0.7505724
• Log P: 2.4429796
• 摩尔折射率: 114.48 cm^3
• 极化性: 39.818306 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6