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

• ChemBase ID: 838112
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c12n(nc(c1)C(=O)N1Cc3n(nc(c3)CCC(=O)O)CCC1)c(cc(n2)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C19H22N6O3/c1-12-8-13(2)25-17(20-12)10-16(22-25)19(28)23-6-3-7-24-15(11-23)9-14(21-24)4-5-18(26)27/h8-10H,3-7,11H2,1-2H3,(H,26,27)
• InChIKey: DNKGCNLUOLFMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8065705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1159391
• LogD (pH = 7.4): -2.6768708
• Log P: 0.58474886
• Molar Refractivity: 123.7893 cm^3
• Polarizability: 37.916595 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.01
• LOG S: -2.44
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 4