3-(5-{[5-(oxolan-2-yl)-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: 620674
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1c(onc1CN1Cc2n(nc(c2)CCC(=O)O)CCC1)C1OCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H23N5O4/c23-16(24)5-4-12-9-13-10-21(6-2-7-22(13)19-12)11-15-18-17(26-20-15)14-3-1-8-25-14/h9,14H,1-8,10-11H2,(H,23,24)
• InChIKey: MHBLPSWDBAZVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-(oxolan-2-yl)-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-(oxolan-2-yl)-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-(tetrahydro-2-furanyl)-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: 3.5949466
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3761209
• LogD (pH = 7.4): -2.8045988
• Log P: -0.8021323
• 摩尔折射率: 104.6826 cm^3
• 极化性: 35.248978 Å^3
• 极化表面积: 106.51 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: 8
• 质子供体: 1
• Log P: -0.78
• LOG S: -4.55
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 6