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

• ChemBase编号: 692613
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1cc(O)ccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H21N3O4/c22-16-4-1-3-13(9-16)10-17(23)20-7-2-8-21-15(12-20)11-14(19-21)5-6-18(24)25/h1,3-4,9,11,22H,2,5-8,10,12H2,(H,24,25)
• InChIKey: OOCIQAHXMNGWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-hydroxyphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(3-hydroxyphenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(3-hydroxyphenyl)acetyl]-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: 3.9414585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7044048
• LogD (pH = 7.4): -2.3326488
• Log P: 0.8648403
• 摩尔折射率: 102.7368 cm^3
• 极化性: 34.939133 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: 0.27
• LOG S: -2.66
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5