N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

• ChemBase ID: 716342
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1([nH]nc(c1)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C)C1CC1
• Canonical SMILES: COc1cccc(c1)NC(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-17(20-14-6-5-7-16(10-14)25-3)19(24)23(2)12-15-11-18(22-21-15)13-8-9-13/h5-7,10-11,13,17,20H,4,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: JBBHNMPKYZIXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.231202
• LogD (pH = 7.4): 2.231488
• Log P: 2.2314918
• Molar Refractivity: 99.554 cm^3
• Polarizability: 37.36177 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.77
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8