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

• ChemBase编号: 639222
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H25N3O3/c1-16-6-8-21(28-16)18-5-2-4-17(12-18)14-24-10-3-11-25-20(15-24)13-19(23-25)7-9-22(26)27/h2,4-6,8,12-13H,3,7,9-11,14-15H2,1H3,(H,26,27)
• InChIKey: GMEDWCMLZRPTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(5-methylfuran-2-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-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[3-(5-methyl-2-furyl)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: 3.8801208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053610317
• LogD (pH = 7.4): -0.16061026
• Log P: 0.05068828
• 摩尔折射率: 119.0522 cm^3
• 极化性: 42.260166 Å^3
• 极化表面积: 71.5 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: 2.69
• LOG S: -6.33
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6