5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 461338
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)C1CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-19(17-12-16(22-23-17)13-6-7-13)21-18(14-4-2-1-3-5-14)15-8-10-20-11-9-15/h1-5,8-13,18H,6-7H2,(H,21,24)(H,22,23)
• InChIKey: ZBVWCKQSPLELFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.32523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5456333
• LogD (pH = 7.4): 2.6454213
• Log P: 2.651968
• Molar Refractivity: 92.4301 cm^3
• Polarizability: 34.81665 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -2.02
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5