N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 854380
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2cc(nn2C)CC(C)C)CC1
• InChI: InChI=1S/C15H25N3O2/c1-11(2)7-12-8-13(18(3)17-12)14(19)16-9-15(5-6-15)10-20-4/h8,11H,5-7,9-10H2,1-4H3,(H,16,19)
• InChIKey: KTMKAFCZOYRXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4797626
• LogD (pH = 7.4): 1.4798495
• Log P: 1.4798506
• Molar Refractivity: 90.048 cm^3
• Polarizability: 30.048944 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -1.96
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7