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

• ChemBase编号: 483767
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cnccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c21-16(22)5-4-14-9-15-12-19(7-2-8-20(15)18-14)11-13-3-1-6-17-10-13/h1,3,6,9-10H,2,4-5,7-8,11-12H2,(H,21,22)
• InChIKey: FTXSIBSDZRQYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(pyridin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-pyridinylmethyl)-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: 4.044193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.08419
• LogD (pH = 7.4): -2.269621
• Log P: -2.0828993
• 摩尔折射率: 94.2185 cm^3
• 极化性: 31.794777 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.88
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5