5-chloro-3-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase ID: 695389
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1ccccc1OC)Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-4-15-14(18(19)21(2)20-15)12-22-11-7-9-16(22)13-8-5-6-10-17(13)23-3/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3
• InChIKey: MQKZEHWHRSZPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-3-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• Synonyms: 5-chloro-3-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5277308
• LogD (pH = 7.4): 3.1678934
• Log P: 3.5258303
• Molar Refractivity: 105.8154 cm^3
• Polarizability: 36.512405 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.5
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5