N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 374752
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N(Cc1cn(nc1)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1ccccc1n1cccn1)C(C)C
• InChI: InChI=1S/C19H23N5O/c1-4-22-13-16(12-21-22)14-23(15(2)3)19(25)17-8-5-6-9-18(17)24-11-7-10-20-24/h5-13,15H,4,14H2,1-3H3
• InChIKey: CORFVBRZRVGGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropyl-2-(pyrazol-1-yl)benzamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6394494
• LogD (pH = 7.4): 2.6395793
• Log P: 2.639581
• Molar Refractivity: 110.7235 cm^3
• Polarizability: 37.609165 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -3.48
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4