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

• ChemBase ID: 662383
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CCn1ncnc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C15H20N6O3/c22-14(4-7-20-11-16-10-17-20)19-5-1-6-21-13(9-19)8-12(18-21)2-3-15(23)24/h8,10-11H,1-7,9H2,(H,23,24)
• InChIKey: HCQICBFRQNAIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.950943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5819798
• LogD (pH = 7.4): -4.206308
• Log P: -1.1463945
• Molar Refractivity: 108.3098 cm^3
• Polarizability: 32.18359 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.5
• LOG S: -1.65
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6