3-(5-{[1-(3-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: 434009
• 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(C2)Cc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O2/c21-16-3-1-4-18(9-16)26-13-15(11-22-26)12-24-7-2-8-25-19(14-24)10-17(23-25)5-6-20(27)28/h1,3-4,9-11,13H,2,5-8,12,14H2,(H,27,28)
• InChIKey: JMUAYPLLDJRGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[1-(3-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-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[1-(3-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: 3.813523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.621817
• LogD (pH = 7.4): -0.87067014
• Log P: -0.62756395
• 摩尔折射率: 114.9535 cm^3
• 极化性: 39.44218 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 1.11
• LOG S: -5.01
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6