5-(1H-indol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 517578
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCC1CCCCO1
• InChI: InChI=1S/C19H22N4O2/c24-19(20-12-16-6-3-4-10-25-16)17-11-15(21-22-17)13-23-9-8-14-5-1-2-7-18(14)23/h1-2,5,7-9,11,16H,3-4,6,10,12-13H2,(H,20,24)(H,21,22)
• InChIKey: TXANQLIBEYSFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5673883
• LogD (pH = 7.4): 2.5463948
• Log P: 2.5676665
• Molar Refractivity: 96.6775 cm^3
• Polarizability: 37.544594 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -5.7
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 5