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

• ChemBase ID: 486310
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(ncc(c1)CN(C(=O)CCCc1c[nH]nc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H23N5O2/c1-23(19(25)8-3-5-15-10-20-21-11-15)13-16-12-22-24(14-16)17-6-4-7-18(9-17)26-2/h4,6-7,9-12,14H,3,5,8,13H2,1-2H3,(H,20,21)
• InChIKey: ROQBWLTUYYPBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0971704
• LogD (pH = 7.4): 2.097343
• Log P: 2.0973454
• Molar Refractivity: 101.3081 cm^3
• Polarizability: 38.577736 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.86
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8