N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 595705
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(c(ncc1)CC)CCNC(=O)c1cc(C2CNCC2)ccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C18H24N4O/c1-2-17-20-8-10-22(17)11-9-21-18(23)15-5-3-4-14(12-15)16-6-7-19-13-16/h3-5,8,10,12,16,19H,2,6-7,9,11,13H2,1H3,(H,21,23)
• InChIKey: GBTRCQYIVHQJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7152212
• LogD (pH = 7.4): -1.7177176
• Log P: 1.5165397
• Molar Refractivity: 91.7842 cm^3
• Polarizability: 34.93943 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.16
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6