N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase ID: 847203
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc(nc3c1cccc3)c1ccncc1)CCC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H19N5O/c28-22(24-13-21-16-5-3-7-19(16)26-27-21)17-12-20(14-8-10-23-11-9-14)25-18-6-2-1-4-15(17)18/h1-2,4,6,8-12H,3,5,7,13H2,(H,24,28)(H,26,27)
• InChIKey: VEXNWGRTYXGFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• Synonyms: 2-(4-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8838527
• LogD (pH = 7.4): 2.902287
• Log P: 2.9025283
• Molar Refractivity: 107.2522 cm^3
• Polarizability: 42.749695 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.19
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4