N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 394201
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H19N5O/c1-12-5-4-10-21-17(12)18(13-7-8-13)22-19(25)16-11-15(23-24-16)14-6-2-3-9-20-14/h2-6,9-11,13,18H,7-8H2,1H3,(H,22,25)(H,23,24)
• InChIKey: GYWIFVMYAYNHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.848735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5206454
• LogD (pH = 7.4): 2.5518012
• Log P: 2.5672283
• Molar Refractivity: 94.4953 cm^3
• Polarizability: 37.134445 Å^3
• Polar Surface Area: 83.56 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: 0.76
• LOG S: -0.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5