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

• ChemBase编号: 570010
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(C(C)C)O)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C(C(C)C)O
• InChI: InChI=1S/C15H23N3O4/c1-10(2)14(21)15(22)17-6-3-7-18-12(9-17)8-11(16-18)4-5-13(19)20/h8,10,14,21H,3-7,9H2,1-2H3,(H,19,20)
• InChIKey: KDUGYWJKQAUAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-hydroxy-3-methylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2-hydroxy-3-methylbutanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2-hydroxy-3-methylbutanoyl)-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: 3.9414575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5961199
• LogD (pH = 7.4): -3.2204769
• Log P: -0.026922768
• 摩尔折射率: 91.2257 cm^3
• 极化性: 30.925198 Å^3
• 极化表面积: 95.66 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: 2
• Log P: -0.24
• LOG S: -2.56
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5