3-{5-[(2,6-dimethylphenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 825600
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1c(cccc1C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-5-3-6-14(2)18(13)20-19(26)22-9-4-10-23-16(12-22)11-15(21-23)7-8-17(24)25/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,20,26)(H,24,25)
• InChIKey: IGGSJOAELNMZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,6-dimethylphenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2,6-dimethylphenyl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[(2,6-dimethylphenyl)amino]carbonyl}-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: 3.9518838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7095329
• LogD (pH = 7.4): -0.91925156
• Log P: 2.2686076
• 摩尔折射率: 111.2482 cm^3
• 极化性: 37.12984 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4