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

• ChemBase ID: 754915
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)8-18-5-4-12(9-18)7-15-14(19)13-6-11(3)16-17-13/h6,10,12H,4-5,7-9H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: MBGQAGWSRDTSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7199476
• LogD (pH = 7.4): -1.7447579
• Log P: 0.119832925
• Molar Refractivity: 77.503 cm^3
• Polarizability: 29.111612 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -1.75
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5