N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 682608
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc(N2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-15-19(16(2)23(3)22-15)9-10-20(25)21-14-17-7-6-8-18(13-17)24-11-4-5-12-24/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,21,25)
• InChIKey: LJENVLHRFSKADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[3-(1-pyrrolidinyl)benzyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.720782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3734646
• LogD (pH = 7.4): 2.46806
• Log P: 2.4694023
• Molar Refractivity: 113.9123 cm^3
• Polarizability: 38.361385 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -3.33
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6