5-amino-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 385699
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C18H20N6O/c1-24-10-9-20-17(24)14(12-7-8-12)21-18(25)15-13(16(19)23-22-15)11-5-3-2-4-6-11/h2-6,9-10,12,14H,7-8H2,1H3,(H,21,25)(H3,19,22,23)
• InChIKey: CFHDIZYVNYCUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.33373
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0340705
• LogD (pH = 7.4): 1.5256578
• Log P: 1.5405661
• Molar Refractivity: 95.9168 cm^3
• Polarizability: 36.865276 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.28
• LOG S: -3.2
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5