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

• ChemBase ID: 854326
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-25-11-7-10-20(25)17-14-18(24-23-17)21(27)22-19(15-26-12-5-6-13-26)16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PYKTUGZAJKFYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.399643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05928885
• LogD (pH = 7.4): 1.8284087
• Log P: 2.5162656
• Molar Refractivity: 107.7381 cm^3
• Polarizability: 41.843758 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: 1.72
• LOG S: -3.32
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6