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

• ChemBase编号: 495372
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(oc(c1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C17H21N3O4/c1-11-8-15(12(2)24-11)17(23)19-6-3-7-20-14(10-19)9-13(18-20)4-5-16(21)22/h8-9H,3-7,10H2,1-2H3,(H,21,22)
• InChIKey: CFZMREHTHDYWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,5-dimethyl-3-furoyl)-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: 3.863303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9175543
• LogD (pH = 7.4): -2.506598
• Log P: 0.72760844
• 摩尔折射率: 99.5173 cm^3
• 极化性: 32.724106 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.21
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4