4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-methyl-1H-imidazole

• ChemBase ID: 383551
• Molecular Formular: C15H18ClN3
• Molecular Mass: 275.77652
• Monoisotopic Mass: 275.11892527
• SMILES: n1c(c[nH]c1C)CN1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H18ClN3/c1-11-17-8-15(18-11)10-19-6-5-13(9-19)12-3-2-4-14(16)7-12/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,17,18)
• InChIKey: BTEIRODIUARPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-methyl-1H-imidazole
• IUPAC Traditional name: 4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-methyl-1H-imidazole
• Synonyms: 4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.44261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44060427
• LogD (pH = 7.4): 2.019189
• Log P: 2.5093281
• Molar Refractivity: 78.3864 cm^3
• Polarizability: 30.28471 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -1.54