N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 713777
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(nn(c1)CC)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)C(=O)NCCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-3-24-15-19(16(2)22-24)20(25)21-11-9-18-10-12-23(14-18)13-17-7-5-4-6-8-17/h4-8,15,18H,3,9-14H2,1-2H3,(H,21,25)
• InChIKey: IQHRAVYAJQRTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methylpyrazole-4-carboxamide
• Synonyms: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.498206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2151574
• LogD (pH = 7.4): 0.053242825
• Log P: 2.1754804
• Molar Refractivity: 113.1583 cm^3
• Polarizability: 38.62052 Å^3
• Polar Surface Area: 50.16 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: 2.32
• LOG S: -3.66
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7