1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 477203
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C(c2c(C)cccc2)CCC1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O/c1-14-6-2-3-8-16(14)17-9-5-11-21(17)18(22)10-4-7-15-12-19-20-13-15/h2-3,6,8,12-13,17H,4-5,7,9-11H2,1H3,(H,19,20)
• InChIKey: KRTXVIINPNBYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 4-{4-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.14804
• LogD (pH = 7.4): 3.1481822
• Log P: 3.148184
• Molar Refractivity: 88.7356 cm^3
• Polarizability: 33.70409 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.86
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5