5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 415980
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c12n(nc(n1)CC(=O)N1Cc3n(nc(c3)C(=O)O)CCC1)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H19N7O3/c1-10-6-11(2)24-17(18-10)19-14(21-24)8-15(25)22-4-3-5-23-12(9-22)7-13(20-23)16(26)27/h6-7H,3-5,8-9H2,1-2H3,(H,26,27)
• InChIKey: OEAZKDVIGGGCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.165263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7401569
• LogD (pH = 7.4): -2.92831
• Log P: 0.57394713
• 摩尔折射率: 119.1043 cm^3
• 极化性: 35.450302 Å^3
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 3