2-cyano-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 696397
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCC1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H21N5O/c1-13-17(22-12-21-13)11-23-7-6-14(10-23)9-20-18(24)16-5-3-2-4-15(16)8-19/h2-5,12,14H,6-7,9-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DPKGGDHOWCOJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-cyano-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 2-cyano-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0372183
• LogD (pH = 7.4): -0.17438886
• Log P: 0.6454277
• Molar Refractivity: 93.3604 cm^3
• Polarizability: 35.01226 Å^3
• Polar Surface Area: 84.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -3.14
• Polar Surface Area: 84.81 Å^2
• Rotatable Bonds: 5