2-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 778446
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C19H22N4O4/c24-17(25)6-5-13-10-14-11-22(7-2-8-23(14)21-13)18-15(19(26)27)9-12-3-1-4-16(12)20-18/h9-10H,1-8,11H2,(H,24,25)(H,26,27)
• InChIKey: XVXXADDIVWLUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-[2-(2-carboxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6494758
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8159069
• LogD (pH = 7.4): -3.7890465
• Log P: -0.20991391
• Molar Refractivity: 110.1315 cm^3
• Polarizability: 36.62262 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -2.16
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5