N-{1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 855316
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c28-22(16-5-6-16)25-21-8-12-24-27(21)18-9-13-26(14-10-18)15-17-7-11-23-20-4-2-1-3-19(17)20/h1-4,7-8,11-12,16,18H,5-6,9-10,13-15H2,(H,25,28)
• InChIKey: YPBBWSZXJCSZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(quinolin-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(4-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74511325
• LogD (pH = 7.4): 0.8836874
• Log P: 2.4168375
• Molar Refractivity: 120.4619 cm^3
• Polarizability: 42.957348 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -5.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5