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

• ChemBase编号: 532859
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(Cc1c(n[nH]c1)c1ccc(cc1)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O2/c21-16-4-2-14(3-5-16)20-15(11-22-23-20)12-25-8-1-9-26-18(13-25)10-17(24-26)6-7-19(27)28/h2-5,10-11H,1,6-9,12-13H2,(H,22,23)(H,27,28)
• InChIKey: ZULSVBCLEDPBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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: 3.804793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36729574
• LogD (pH = 7.4): -0.6315592
• Log P: -0.37411302
• 摩尔折射率: 115.0434 cm^3
• 极化性: 40.10072 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.0
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6