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

• ChemBase编号: 456344
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C18H22N6O3/c1-12-7-16-19-14(9-17(25)24(16)20-12)10-22-5-2-6-23-15(11-22)8-13(21-23)3-4-18(26)27/h7-9,19H,2-6,10-11H2,1H3,(H,26,27)
• InChIKey: MPEGXJURNQDAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-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-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)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: 3.9095144
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3767319
• LogD (pH = 7.4): -3.1050668
• Log P: -2.3712287
• 摩尔折射率: 112.2827 cm^3
• 极化性: 37.07467 Å^3
• 极化表面积: 105.28 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: 2
• Log P: -0.34
• LOG S: -4.99
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 5