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

• ChemBase ID: 505923
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(n(cn3)C)nc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C18H20N6O3/c1-22-11-20-15-7-12(9-19-17(15)22)18(27)23-5-2-6-24-14(10-23)8-13(21-24)3-4-16(25)26/h7-9,11H,2-6,10H2,1H3,(H,25,26)
• InChIKey: NGGUAALJKOVHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• Synonyms: 3-{5-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9177113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7620369
• LogD (pH = 7.4): -3.3676703
• Log P: -0.33509701
• Molar Refractivity: 108.3074 cm^3
• Polarizability: 36.827263 Å^3
• Polar Surface Area: 106.14 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: -0.72
• LOG S: -2.58
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4