1-benzyl-N-(1H-indol-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 723157
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: c1(C(=O)Nc2c3c([nH]c2)cccc3)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O/c24-19(22-18-11-20-17-9-5-4-8-16(17)18)15-10-21-23(13-15)12-14-6-2-1-3-7-14/h1-11,13,20H,12H2,(H,22,24)
• InChIKey: WRLLDRIFBWYCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(1H-indol-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(1H-indol-3-yl)pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-1H-indol-3-yl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.316215
• LogD (pH = 7.4): 3.3162255
• Log P: 3.3162258
• Molar Refractivity: 106.194 cm^3
• Polarizability: 36.33716 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -4.14
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4