N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dimethylbenzamide

• ChemBase ID: 638599
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2c(c(ccc2)C)C)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C20H26N4O/c1-4-24-14-18(11-22-24)13-23-9-8-17(12-23)10-21-20(25)19-7-5-6-15(2)16(19)3/h4-7,11,14,17H,1,8-10,12-13H2,2-3H3,(H,21,25)
• InChIKey: MGVIIYYMJQAWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dimethylbenzamide
• IUPAC Traditional name: N-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dimethylbenzamide
• Synonyms: 2,3-dimethyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1395473
• LogD (pH = 7.4): 1.9131479
• Log P: 2.8158076
• Molar Refractivity: 112.893 cm^3
• Polarizability: 38.45488 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: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.71
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6