5-(1H-indol-1-ylmethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 676774
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C21H21N5O/c1-15(12-17-7-4-5-10-22-17)23-21(27)19-13-18(24-25-19)14-26-11-9-16-6-2-3-8-20(16)26/h2-11,13,15H,12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FDVXGEQJZYBJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[1-methyl-2-(2-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.9028323
• LogD (pH = 7.4): 2.9242053
• Log P: 2.9463692
• Molar Refractivity: 104.8735 cm^3
• Polarizability: 40.764446 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.6808605
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.96
• LOG S: -6.0
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4