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

• ChemBase编号: 451181
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H22N4O4/c23-16(24)7-6-12-10-13-11-21(8-3-9-22(13)19-12)18(25)17-14-4-1-2-5-15(14)26-20-17/h10H,1-9,11H2,(H,23,24)
• InChIKey: WACRTOBFWRSCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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: 3.7615814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.589417
• LogD (pH = 7.4): -2.1268783
• Log P: 1.1549839
• 摩尔折射率: 105.2882 cm^3
• 极化性: 34.83504 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: -0.47
• LOG S: -2.72
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4