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

• ChemBase编号: 651828
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C15H21N5O4/c1-23-10-14-16-13(18-24-14)9-19-5-2-6-20-12(8-19)7-11(17-20)3-4-15(21)22/h7H,2-6,8-10H2,1H3,(H,21,22)
• InChIKey: FVPUVKRTXQFBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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: 3.5977232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9315794
• LogD (pH = 7.4): -3.3540726
• Log P: -1.3855273
• 摩尔折射率: 97.3963 cm^3
• 极化性: 32.308598 Å^3
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.62
• LOG S: -4.5
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 7