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

• ChemBase编号: 434815
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(n3nccc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H21N5O3/c26-19(27)8-5-16-13-18-14-23(10-2-12-25(18)22-16)20(28)15-3-6-17(7-4-15)24-11-1-9-21-24/h1,3-4,6-7,9,11,13H,2,5,8,10,12,14H2,(H,26,27)
• InChIKey: ZWPUTMOGBWTBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(1H-pyrazol-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-(pyrazol-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(1H-pyrazol-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: 3.946666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2921748
• LogD (pH = 7.4): -1.9178019
• Log P: 1.2740587
• 摩尔折射率: 115.0662 cm^3
• 极化性: 39.33023 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5