3-acetyl-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 347310
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O2/c1-12(24)16-9-17(22-21-16)18(25)20-15-3-2-8-23(11-15)10-13-4-6-14(19)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: AWNPMQVXADRBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[1-(4-chlorobenzyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8742394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1593057
• LogD (pH = 7.4): 1.8695419
• Log P: 1.8939329
• Molar Refractivity: 98.2765 cm^3
• Polarizability: 37.053413 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -4.13
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5