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

• ChemBase编号: 380563
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O3/c1-15-3-5-16(6-4-15)20-12-19(28-23-20)14-24-9-2-10-25-18(13-24)11-17(22-25)7-8-21(26)27/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,26,27)
• InChIKey: FQHHIQZLVILQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[3-(4-methylphenyl)-5-isoxazolyl]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: 3.6773934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0019524841
• LogD (pH = 7.4): -0.3643593
• Log P: -0.0072556394
• 摩尔折射率: 117.5003 cm^3
• 极化性: 41.379044 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.98
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6