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

• ChemBase编号: 440528
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c2n(nc1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c24-17(25)6-5-13-10-14-12-21(7-3-9-22(14)20-13)18(26)15-11-19-23-8-2-1-4-16(15)23/h1-2,4,8,10-11H,3,5-7,9,12H2,(H,24,25)
• InChIKey: MFINGEGPGKLACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(pyrazolo[1,5-a]pyridin-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: 3.8407807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94949853
• LogD (pH = 7.4): -2.5273707
• Log P: 0.71817744
• 摩尔折射率: 116.6244 cm^3
• 极化性: 35.90133 Å^3
• 极化表面积: 92.73 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.61
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4