2-chloro-N-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 701925
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H29ClN4O/c1-18(2)20-9-7-19(8-10-20)17-29-15-12-21(13-16-29)30-24(11-14-27-30)28-25(31)22-5-3-4-6-23(22)26/h3-11,14,18,21H,12-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: PVWUDUDVBKPYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-chloro-N-{1-[1-(4-isopropylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1769195
• LogD (pH = 7.4): 3.890264
• Log P: 5.182615
• Molar Refractivity: 138.8075 cm^3
• Polarizability: 48.43203 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -6.81
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5