N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 530638
• Molecular Formular: C21H19FN4O
• Molecular Mass: 362.4001632
• Monoisotopic Mass: 362.15428947
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1[nH]nc(c1)C)cc2)c1c(F)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-12-9-19(26-25-12)21(27)23-11-14-7-8-18-16(10-14)13(2)20(24-18)15-5-3-4-6-17(15)22/h3-10,24H,11H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: DNCUDBFKPFYIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872081
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.4495146
• LogD (pH = 7.4): 3.448274
• Log P: 3.4497025
• Molar Refractivity: 104.1599 cm^3
• Polarizability: 40.73552 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.77
• LOG S: -5.06
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 4