1-ethyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 613282
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nn(cc1)CC)C(=O)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H24N4O2/c1-2-22-9-7-17(20-22)18(24)19-11-15-6-8-21(13-15)12-14-4-3-5-16(23)10-14/h3-5,7,9-10,15,23H,2,6,8,11-13H2,1H3,(H,19,24)
• InChIKey: HJBQOLGOERSHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.468189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0499022
• LogD (pH = 7.4): 0.711739
• Log P: 1.4852664
• Molar Refractivity: 105.4759 cm^3
• Polarizability: 35.626503 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -2.56
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6