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

• ChemBase编号: 486004
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H23N3O4/c1-13-4-6-17-14(2)20(28-18(17)10-13)21(27)23-8-3-9-24-16(12-23)11-15(22-24)5-7-19(25)26/h4,6,10-11H,3,5,7-9,12H2,1-2H3,(H,25,26)
• InChIKey: HKVDXQZKVOBYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(3,6-dimethyl-1-benzofuran-2-yl)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: 3.814404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6013865
• LogD (pH = 7.4): -0.96364665
• Log P: 2.2942076
• 摩尔折射率: 115.5055 cm^3
• 极化性: 40.156136 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: 0.98
• LOG S: -2.82
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4