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

• ChemBase ID: 351114
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCC1CCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C18H22N6O/c1-2-24-17(21-13-22-24)12-23-8-7-14(11-23)10-20-18(25)16-6-4-3-5-15(16)9-19/h3-6,13-14H,2,7-8,10-12H2,1H3,(H,20,25)
• InChIKey: WXISXMKCEOQYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4618616
• LogD (pH = 7.4): 0.78063875
• Log P: 0.8838412
• Molar Refractivity: 108.0897 cm^3
• Polarizability: 35.97001 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.53
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 6