N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 369883
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(n[nH]1)c1n(ccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H21N7O/c1-13(15-12-22-27(14(15)2)19-8-4-5-9-21-19)23-20(28)17-11-16(24-25-17)18-7-6-10-26(18)3/h4-13H,1-3H3,(H,23,28)(H,24,25)
• InChIKey: ONKKJKBKTYEHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3314023
• LogD (pH = 7.4): 2.3270729
• Log P: 2.3315973
• Molar Refractivity: 108.5946 cm^3
• Polarizability: 40.9333 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.45
• LOG S: -6.52
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 5