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

• ChemBase编号: 540045
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H22FN3O2/c1-13-9-14(3-5-17(13)19)11-21-7-2-8-22-16(12-21)10-15(20-22)4-6-18(23)24/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,23,24)
• InChIKey: QTQRHGDKZWFSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-fluoro-3-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(4-fluoro-3-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(4-fluoro-3-methylbenzyl)-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: 3.9011133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19451122
• LogD (pH = 7.4): -0.41009024
• Log P: -0.19722751
• 摩尔折射率: 101.633 cm^3
• 极化性: 34.132412 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5