4-cyano-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 670337
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23N5O/c1-2-24-14-17(11-22-24)13-23-8-7-16(12-23)10-21-19(25)18-5-3-15(9-20)4-6-18/h3-6,11,14,16H,2,7-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: CQJZIKOGNJFPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-cyano-N-({1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 4-cyano-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1422892
• LogD (pH = 7.4): 0.6318577
• Log P: 1.4971944
• Molar Refractivity: 109.5886 cm^3
• Polarizability: 36.838264 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.66
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 6