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 ID: 415980
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.165263
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7401569
• LogD (pH = 7.4): -2.92831
• Log P: 0.57394713
• Molar Refractivity: 119.1043 cm^3
• Polarizability: 35.450302 Å^3
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -3.01
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 3