(3S)-4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-ethylmorpholine

• ChemBase ID: 699549
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C12H18ClN3O2/c1-4-9-7-18-6-5-16(9)12(17)11-10(13)8(2)15(3)14-11/h9H,4-7H2,1-3H3/t9-/m0/s1
• InChIKey: WTZSBGTUPKAOTP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-ethylmorpholine
• Synonyms: (3S)-4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6091509
• LogD (pH = 7.4): 1.6091516
• Log P: 1.6091516
• Molar Refractivity: 81.433 cm^3
• Polarizability: 26.51344 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.58
• LOG S: -1.68
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2