5-(2-methoxyphenoxymethyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 830135
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C17H20N6O3/c1-11(16-22-18-10-23(16)2)19-17(24)13-8-12(20-21-13)9-26-15-7-5-4-6-14(15)25-3/h4-8,10-11H,9H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: MBYJHAUXGSAWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methoxyphenoxy)methyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.577661
• LogD (pH = 7.4): 0.56955326
• Log P: 0.5778864
• Molar Refractivity: 97.2662 cm^3
• Polarizability: 35.64564 Å^3
• Polar Surface Area: 106.95 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: -0.52
• LOG S: -2.66
• Polar Surface Area: 106.95 Å^2
• Rotatable Bonds: 7