N-{1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 865946
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H23N5O2/c28-21(15-3-4-15)25-20-7-11-24-27(20)18-8-12-26(13-9-18)22(29)17-5-6-19-16(14-17)2-1-10-23-19/h1-2,5-7,10-11,14-15,18H,3-4,8-9,12-13H2,(H,25,28)
• InChIKey: BHVFTHLJIAVVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(quinoline-6-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7600855
• LogD (pH = 7.4): 1.7732618
• Log P: 1.7734331
• Molar Refractivity: 120.791 cm^3
• Polarizability: 42.489613 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -6.39
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4