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

• ChemBase编号: 684865
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n12c(=O)c(C(=O)N3Cc4n(nc(c4)CCC(=O)O)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H20N6O4/c1-11-7-15-19-9-14(18(28)24(15)20-11)17(27)22-5-2-6-23-13(10-22)8-12(21-23)3-4-16(25)26/h7-9,19H,2-6,10H2,1H3,(H,25,26)
• InChIKey: DIQPKOQZYWYSCJ-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]pyrimidine-6-carbonyl}-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]pyrimidine-6-carbonyl}-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-6-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: 3.9824398
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1478987
• LogD (pH = 7.4): -3.7893853
• Log P: -0.6184087
• 摩尔折射率: 110.883 cm^3
• 极化性: 36.90956 Å^3
• 极化表面积: 122.35 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: 2
• Log P: -1.82
• LOG S: -1.76
• 极化表面积: 125.59 Å^2
• 可自由旋转的化学键: 4