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

• ChemBase ID: 349621
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(n3ncnc3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H20N6O3/c26-18(27)7-6-14-10-15-11-23(8-3-9-24(15)22-14)19(28)16-4-1-2-5-17(16)25-13-20-12-21-25/h1-2,4-5,10,12-13H,3,6-9,11H2,(H,26,27)
• InChIKey: MIRYCOGVZOLMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.6281207
• Log P: 0.58753914
• Molar Refractivity: 114.2403 cm^3
• Polarizability: 38.478477 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.903826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0222067

供应商提供(Chembridge)

• Log P: -0.91
• LOG S: -2.51
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1