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

• ChemBase编号: 630437
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1nc3c(c(c1)C)ccc(c3)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H21FN4O2/c1-13-9-19(22-18-10-14(21)3-5-17(13)18)24-7-2-8-25-16(12-24)11-15(23-25)4-6-20(26)27/h3,5,9-11H,2,4,6-8,12H2,1H3,(H,26,27)
• InChIKey: WSSZSHXEJGGDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(7-fluoro-4-methylquinolin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(7-fluoro-4-methylquinolin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(7-fluoro-4-methyl-2-quinolinyl)-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: 3.8963156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4982619
• LogD (pH = 7.4): 0.3651537
• Log P: 1.5711365
• 摩尔折射率: 111.7537 cm^3
• 极化性: 38.49041 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.57
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4