3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 462676
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1([C@H](C(=O)N2CCOCC2)CCC1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H26N4O3/c1-12-13(2)18-19-14(12)5-6-16(22)21-7-3-4-15(21)17(23)20-8-10-24-11-9-20/h15H,3-11H2,1-2H3,(H,18,19)/t15-/m0/s1
• InChIKey: FZPKVQSCELCHPZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 4-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10446213
• LogD (pH = 7.4): 0.10469807
• Log P: 0.10470108
• Molar Refractivity: 91.0977 cm^3
• Polarizability: 34.46325 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.01
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4