5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazole

• ChemBase ID: 560345
• Molecular Formular: C21H28ClN3O3S
• Molecular Mass: 437.98332
• Monoisotopic Mass: 437.15399045
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(c2cc(Cl)ccc2)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O3S/c1-28-10-9-25-20(12-23-21(25)29(26,27)15-16-5-6-16)14-24-8-7-18(13-24)17-3-2-4-19(22)11-17/h2-4,11-12,16,18H,5-10,13-15H2,1H3
• InChIKey: CUNPIBOFSMERHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazole
• IUPAC Traditional name: 5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)imidazole
• Synonyms: 5-{[3-(3-chlorophenyl)-1-pyrrolidinyl]methyl}-2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.352708
• LogD (pH = 7.4): 2.8469076
• Log P: 2.8588183
• Molar Refractivity: 115.6215 cm^3
• Polarizability: 45.48275 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.24
• LOG S: -3.26
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8