4-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(3-phenylpropyl)morpholine

• ChemBase ID: 394410
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCc2ccccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCOC(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)13-18-14-20(23-22-18)21(25)24-11-12-26-19(15-24)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,14,16,19H,6,9-13,15H2,1-2H3,(H,22,23)
• InChIKey: HJLVINNIJNJXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(3-phenylpropyl)morpholine
• IUPAC Traditional name: 4-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-2-(3-phenylpropyl)morpholine
• Synonyms: 4-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-(3-phenylpropyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.748734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8023167
• LogD (pH = 7.4): 3.8005602
• Log P: 3.8024554
• Molar Refractivity: 104.177 cm^3
• Polarizability: 39.633606 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.06
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7