3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 581767
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H27N5O/c1-16-6-3-4-7-18(16)17-9-12-27(15-17)13-10-23-22(28)20-14-19(24-25-20)21-8-5-11-26(21)2/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: GBAJAMKIQWFXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18243597
• LogD (pH = 7.4): 1.9441886
• Log P: 2.72526
• Molar Refractivity: 113.0631 cm^3
• Polarizability: 43.5333 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.31
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6