N-[(2-methylphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 625170
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(C(=O)NC(c2c(C)cccc2)c2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C20H22N4O/c1-3-6-16-13-18(24-23-16)20(25)22-19(15-9-11-21-12-10-15)17-8-5-4-7-14(17)2/h4-5,7-13,19H,3,6H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BFJCGTOLJLJRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.246259
• LogD (pH = 7.4): 3.349379
• Log P: 3.3526843
• Molar Refractivity: 99.1971 cm^3
• Polarizability: 37.308613 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -2.94
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6