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

• ChemBase编号: 403354
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1cc(c(cc1)O)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H20ClN3O4/c19-15-8-12(2-4-16(15)23)9-17(24)21-6-1-7-22-14(11-21)10-13(20-22)3-5-18(25)26/h2,4,8,10,23H,1,3,5-7,9,11H2,(H,25,26)
• InChIKey: MQMSOMNFWPLODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-chloro-4-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-chloro-4-hydroxyphenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(3-chloro-4-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: 3.9414158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1018981
• LogD (pH = 7.4): -1.8353626
• Log P: 1.468885
• 摩尔折射率: 107.5416 cm^3
• 极化性: 36.877106 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: 0.82
• LOG S: -2.08
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5