1-({3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase ID: 384762
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(N1C(COCC)CCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H23N3O2/c1-2-23-14-17-8-4-11-21(17)18(22)16-7-3-6-15(12-16)13-20-10-5-9-19-20/h3,5-7,9-10,12,17H,2,4,8,11,13-14H2,1H3
• InChIKey: SXZHLLDPGIRAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrazole
• Synonyms: 1-(3-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.198845
• LogD (pH = 7.4): 2.1989667
• Log P: 2.1989684
• Molar Refractivity: 101.4491 cm^3
• Polarizability: 34.17512 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.57
• LOG S: -1.97
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6