3-cyano-N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 334517
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNC(=O)c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC1CCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H23N5O/c1-14-18(11-22-23(14)2)13-24-7-6-16(12-24)10-21-19(25)17-5-3-4-15(8-17)9-20/h3-5,8,11,16H,6-7,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: YWDAEEIQRULATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-cyano-N-({1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-cyano-N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5368413
• LogD (pH = 7.4): 0.21415567
• Log P: 1.3399478
• Molar Refractivity: 109.9897 cm^3
• Polarizability: 36.759846 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.57
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5