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

• ChemBase ID: 322439
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(n3cnnc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H20N6O3/c26-18(27)7-4-15-10-17-11-23(8-1-9-25(17)22-15)19(28)14-2-5-16(6-3-14)24-12-20-21-13-24/h2-3,5-6,10,12-13H,1,4,7-9,11H2,(H,26,27)
• InChIKey: PFTGHFOTKZPRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.950698
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5740143
• LogD (pH = 7.4): -3.2001557
• Log P: -0.009046917
• Molar Refractivity: 124.8691 cm^3
• Polarizability: 38.48443 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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