N-(1H-indol-4-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 735017
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: n1(nccc1)c1cc(C(=O)NCc2c3c([nH]cc3)ccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H16N4O/c24-19(14-4-1-6-16(12-14)23-11-3-9-22-23)21-13-15-5-2-7-18-17(15)8-10-20-18/h1-12,20H,13H2,(H,21,24)
• InChIKey: DDDQZLGGKXXGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(1H-indol-4-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0811205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9565585
• LogD (pH = 7.4): 2.956615
• Log P: 2.9566157
• Molar Refractivity: 94.0939 cm^3
• Polarizability: 36.91602 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: 2.77
• LOG S: -3.87
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4