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

• ChemBase编号: 329088
• 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)Cc1c(n2nccc2)ccc(c1)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C20H22FN5O2/c21-16-3-5-19(26-9-1-7-22-26)15(11-16)13-24-8-2-10-25-18(14-24)12-17(23-25)4-6-20(27)28/h1,3,5,7,9,11-12H,2,4,6,8,10,13-14H2,(H,27,28)
• InChIKey: XSLWBCZWHGDKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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: 3.8508813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59969896
• LogD (pH = 7.4): -0.90023845
• Log P: -0.6084565
• 摩尔折射率: 114.9535 cm^3
• 极化性: 39.44047 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