3-(3-methoxyphenyl)-5-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase ID: 747803
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2C(C=CC2)CCC)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N3O2/c1-3-6-14-8-5-10-21(14)18(22)17-12-16(19-20-17)13-7-4-9-15(11-13)23-2/h4-5,7-9,11-12,14H,3,6,10H2,1-2H3,(H,19,20)
• InChIKey: OCGZRJGYKGDEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1H-pyrazole
• Synonyms: 3-(3-methoxyphenyl)-5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.318809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1101038
• LogD (pH = 7.4): 3.105108
• Log P: 3.1101847
• Molar Refractivity: 91.6155 cm^3
• Polarizability: 35.369038 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.02
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5