3-(3-chlorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 630637
• Molecular Formular: C19H15ClN6O
• Molecular Mass: 378.815
• Monoisotopic Mass: 378.09958681
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2c(n[nH]c2CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H15ClN6O/c20-13-4-1-3-12(9-13)17-14-10-25(8-5-15(14)23-24-17)18(27)16-11-26-7-2-6-21-19(26)22-16/h1-4,6-7,9,11H,5,8,10H2,(H,23,24)
• InChIKey: DCXSFWYUTFWASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-chlorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3-chlorophenyl)-5-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8880066
• LogD (pH = 7.4): 1.8881019
• Log P: 1.8881032
• Molar Refractivity: 104.4559 cm^3
• Polarizability: 39.260326 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.76
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2