N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 530976
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(20-18-8-3-9-19(18)25-26-20)24-13-16-7-4-11-23-21(16)27-12-10-15-5-1-2-6-17(15)14-27/h1-2,4-7,11H,3,8-10,12-14H2,(H,24,28)(H,25,26)
• InChIKey: WCMALQFJZYPIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.820878
• LogD (pH = 7.4): 3.4613013
• Log P: 3.4830394
• Molar Refractivity: 111.3812 cm^3
• Polarizability: 40.598904 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.83
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4