3-[5-(1-methyl-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 594664
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1n(ccc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccn1C
• InChI: InChI=1S/C16H20N4O3/c1-18-7-2-4-14(18)16(23)19-8-3-9-20-13(11-19)10-12(17-20)5-6-15(21)22/h2,4,7,10H,3,5-6,8-9,11H2,1H3,(H,21,22)
• InChIKey: CNPAGJBXKWPVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-methyl-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-methylpyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(1-methyl-1H-pyrrol-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: 3.9795828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.120453
• LogD (pH = 7.4): -2.7606535
• Log P: 0.41180155
• Molar Refractivity: 96.2375 cm^3
• Polarizability: 31.767092 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.4
• LOG S: -1.62
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4