5-(3-acetylphenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 396333
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-15(10-24(3)23-12)9-20-19(26)18-8-16(21-22-18)11-27-17-6-4-5-14(7-17)13(2)25/h4-8,10H,9,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: GHVVKKBRUPLCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0649369
• LogD (pH = 7.4): 1.0575349
• Log P: 1.0657504
• Molar Refractivity: 112.8121 cm^3
• Polarizability: 37.622204 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -5.52
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7