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

• ChemBase ID: 542616
• Molecular Formular: C22H25ClN4O2
• Molecular Mass: 412.9125
• Monoisotopic Mass: 412.16660374
• SMILES: C1(C(=O)N2CCC(n3c(NC(=O)C4CC4)ccn3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN4O2/c23-17-5-3-16(4-6-17)22(10-11-22)21(29)26-13-8-18(9-14-26)27-19(7-12-24-27)25-20(28)15-1-2-15/h3-7,12,15,18H,1-2,8-11,13-14H2,(H,25,28)
• InChIKey: WJEZTJNGAMSZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8351889
• LogD (pH = 7.4): 2.8352618
• Log P: 2.835263
• Molar Refractivity: 122.9992 cm^3
• Polarizability: 42.778107 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -6.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5