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

• ChemBase ID: 843384
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-3-6-17-13-19(23-22-17)20(25)21-10-12-24-11-9-16(14-24)18-8-5-4-7-15(18)2/h4-5,7-8,13,16H,3,6,9-12,14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: IXNXQPZARWHMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.814234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18559535
• LogD (pH = 7.4): 1.9480892
• Log P: 2.8262312
• Molar Refractivity: 102.5853 cm^3
• Polarizability: 38.54916 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.45
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7