1-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 486410
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H27N5O/c1-17-13-18(2)26(23-17)20-7-9-25(15-20)14-19-5-3-4-6-21(19)27-12-11-24-10-8-22-16-24/h3-6,8,10,13,16,20H,7,9,11-12,14-15H2,1-2H3
• InChIKey: VWHVROOQACVXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-[1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• Synonyms: 1-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3-pyrrolidinyl)-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.98184806
• LogD (pH = 7.4): 1.2576311
• Log P: 2.1726124
• Molar Refractivity: 118.3046 cm^3
• Polarizability: 40.86361 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -2.79
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7