N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 497299
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1[nH]c(cc1CNC(=O)C(Nc1cc(OC)ccc1)CC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(Nc1cccc(c1)OC)CC
• InChI: InChI=1S/C17H24N4O3/c1-4-16(19-12-6-5-7-15(9-12)24-3)17(22)18-10-13-8-14(11-23-2)21-20-13/h5-9,16,19H,4,10-11H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: JVGIVIGQGOBDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1800712
• LogD (pH = 7.4): 1.1802425
• Log P: 1.1802629
• Molar Refractivity: 93.7588 cm^3
• Polarizability: 35.18974 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.24
• LOG S: -2.68
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 9