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

• ChemBase编号: 502191
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C17H22N4O4/c1-3-14-18-11(2)16(25-14)17(24)20-7-4-8-21-13(10-20)9-12(19-21)5-6-15(22)23/h9H,3-8,10H2,1-2H3,(H,22,23)
• InChIKey: YWOSVUGQFSFGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-ethyl-4-methyl-1,3-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-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)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: 3.8006864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.701143
• LogD (pH = 7.4): -3.259157
• Log P: 0.005103507
• 摩尔折射率: 100.9505 cm^3
• 极化性: 33.717113 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.81
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5