5-(1H-indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 763966
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C23H22N4O/c1-26(14-7-10-18-8-3-2-4-9-18)23(28)21-16-20(24-25-21)17-27-15-13-19-11-5-6-12-22(19)27/h2-13,15-16H,14,17H2,1H3,(H,24,25)/b10-7+
• InChIKey: WQYMEPKZPREGAN-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.570734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2625346
• LogD (pH = 7.4): 4.2597237
• Log P: 4.2625737
• Molar Refractivity: 113.6497 cm^3
• Polarizability: 43.372803 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -4.24
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6