N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 515226
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(ncc(c1)CN(C(=O)c1n[nH]cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O2/c1-20(16(22)15-6-7-17-19-15)10-12-9-18-21(11-12)13-4-3-5-14(8-13)23-2/h3-9,11H,10H2,1-2H3,(H,17,19)
• InChIKey: RIFNKJCCPQQSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.46
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.38

JChem

• Molar Refractivity: 87.6827 cm^3
• Polarizability: 32.8545 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.316046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6138532
• LogD (pH = 7.4): 1.6133698
• Log P: 1.6138929