N-[1-(3-methylphenyl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 685138
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-3-5-16-13-18(22-21-16)19(24)20-15-8-10-23(11-9-15)17-7-4-6-14(2)12-17/h4,6-7,12-13,15H,3,5,8-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: BDGZYDURLLQDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylphenyl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3-methylphenyl)piperidin-4-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(3-methylphenyl)-4-piperidinyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7946415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.693816
• LogD (pH = 7.4): 2.972804
• Log P: 2.9795697
• Molar Refractivity: 98.4082 cm^3
• Polarizability: 36.39778 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.66
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5