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

• ChemBase编号: 538872
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(n3cccc3)c(cc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-16-5-6-17(13-20(16)24-9-2-3-10-24)22(29)25-11-4-12-26-19(15-25)14-18(23-26)7-8-21(27)28/h2-3,5-6,9-10,13-14H,4,7-8,11-12,15H2,1H3,(H,27,28)
• InChIKey: SYKJBNICHFUWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-methyl-3-(pyrrol-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-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: 3.9306254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0834688
• LogD (pH = 7.4): -0.53621805
• Log P: 2.6631804
• 摩尔折射率: 131.4981 cm^3
• 极化性: 41.978645 Å^3
• 极化表面积: 80.36 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: 1
• Log P: 1.3
• LOG S: -3.17
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5