1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 847436
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H22N4O2/c1-14-6-3-4-7-15(14)20(26)9-11-24(13-20)19(25)17-12-16(21-22-17)18-8-5-10-23(18)2/h3-8,10,12,26H,9,11,13H2,1-2H3,(H,21,22)
• InChIKey: NFBPKFHVHLUFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-(2-methylphenyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• Synonyms: 3-(2-methylphenyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.345155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1717522
• LogD (pH = 7.4): 2.167044
• Log P: 2.1718235
• Molar Refractivity: 101.1942 cm^3
• Polarizability: 38.998737 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -3.95
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 3