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

• ChemBase编号: 735094
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)onc(c1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C15H18N4O4/c1-10-7-13(23-17-10)15(22)18-5-2-6-19-12(9-18)8-11(16-19)3-4-14(20)21/h7-8H,2-6,9H2,1H3,(H,20,21)
• InChIKey: MCGHTWZDHRTUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-methyl-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-methyl-1,2-oxazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(3-methyl-5-isoxazolyl)carbonyl]-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: 3.7359955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1653287
• LogD (pH = 7.4): -3.6887941
• Log P: -0.39584306
• 摩尔折射率: 92.6155 cm^3
• 极化性: 30.143892 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.9
• LOG S: -1.21
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4