1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine

• ChemBase ID: 528285
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)C2(N)CCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O/c20-15-5-2-1-4-14(15)17-12-16(22-23-17)13-6-10-24(11-7-13)18(25)19(21)8-3-9-19/h1-2,4-5,12-13H,3,6-11,21H2,(H,22,23)
• InChIKey: CJHJGOJXVBMXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine
• IUPAC Traditional name: 1-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclobutan-1-amine
• Synonyms: 1-({4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclobutanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.033240806
• LogD (pH = 7.4): 1.5517992
• Log P: 2.6857553
• Molar Refractivity: 99.4675 cm^3
• Polarizability: 39.65165 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.88
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3