N-(2,2-dimethyloxan-4-yl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 598119
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H24N4O2/c1-20(2)12-15(8-10-26-20)21-19(25)17-11-16(22-23-17)13-24-9-7-14-5-3-4-6-18(14)24/h3-7,9,11,15H,8,10,12-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PXKFAFNOABNIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3625636
• LogD (pH = 7.4): 2.3412158
• Log P: 2.3628466
• Molar Refractivity: 101.3543 cm^3
• Polarizability: 39.3873 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -5.95
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 4