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

• ChemBase ID: 755015
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H23N5O/c1-15-6-5-10-23-19(15)12-16(2)24-22(28)20-13-18(25-26-20)14-27-11-9-17-7-3-4-8-21(17)27/h3-11,13,16H,12,14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: ZBXQIPBSATZIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3302941
• LogD (pH = 7.4): 3.436348
• Log P: 3.4597905
• Molar Refractivity: 109.9147 cm^3
• Polarizability: 42.531002 Å^3
• Polar Surface Area: 75.6 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: 1.79
• LOG S: -2.15
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6