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

• ChemBase ID: 451969
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C17H21N7O3/c1-11-18-17-19-13(8-15(25)24(17)20-11)9-22-5-2-6-23-14(10-22)7-12(21-23)3-4-16(26)27/h7-8,25H,2-6,9-10H2,1H3,(H,26,27)
• InChIKey: PZDXNMBWFZBOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.720214
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5215402
• LogD (pH = 7.4): -2.9933794
• Log P: -1.3604676
• Molar Refractivity: 119.2587 cm^3
• Polarizability: 36.3532 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.12
• LOG S: -4.33
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 5