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

• ChemBase ID: 710614
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCn1cccn1
• InChI: InChI=1S/C18H18N6O/c25-18(19-8-11-24-9-3-7-20-24)16-12-15(21-22-16)13-23-10-6-14-4-1-2-5-17(14)23/h1-7,9-10,12H,8,11,13H2,(H,19,25)(H,21,22)
• InChIKey: QSEUNTCHORMCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.692241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9336817
• LogD (pH = 7.4): 1.9130176
• Log P: 1.9340898
• Molar Refractivity: 106.8142 cm^3
• Polarizability: 36.6169 Å^3
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -5.63
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 6