methyl 1-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazole-5-carboxylate

• ChemBase ID: 747842
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(cnn1C)c1ccc(C(N2CCCC2)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)ncc1c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C18H23N3O2/c1-13(21-10-4-5-11-21)14-6-8-15(9-7-14)16-12-19-20(2)17(16)18(22)23-3/h6-9,12-13H,4-5,10-11H2,1-3H3
• InChIKey: TZPRVTYBYGNSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70527136
• LogD (pH = 7.4): 0.34272134
• Log P: 2.7355785
• Molar Refractivity: 102.5029 cm^3
• Polarizability: 36.13541 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.28
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5