N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 407870
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H20N4O/c1-13-8-10-21-18(12-13)19(15-4-5-15)23-20(25)16-6-2-14(3-7-16)17-9-11-22-24-17/h2-3,6-12,15,19H,4-5H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ONZGCADWQNRKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.403038
• LogD (pH = 7.4): 3.477998
• Log P: 3.4790494
• Molar Refractivity: 97.1467 cm^3
• Polarizability: 38.02488 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: 2.52
• LOG S: -2.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5