1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 550544
• Molecular Formular: C19H24ClN3O
• Molecular Mass: 345.86636
• Monoisotopic Mass: 345.16079008
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2c(Cl)cccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13-16(14(2)22(3)21-13)8-9-19(24)23-11-10-15(12-23)17-6-4-5-7-18(17)20/h4-7,15H,8-12H2,1-3H3
• InChIKey: JVUKIBRARUHESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 4-{3-[3-(2-chlorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,5-trimethyl-1H-pyrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.67
• Polar Surface Area: 38.13 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9608626
• LogD (pH = 7.4): 2.963351
• Log P: 2.9633827
• Molar Refractivity: 109.1392 cm^3
• Polarizability: 37.2495 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4