N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 322639
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(nn(cc1)C(C)C)C(=O)N(CCc1c[nH]c2c1cccc2)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CCc1c[nH]c2c1cccc2)c1ccn(n1)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-17(2)27-15-13-22(25-27)23(28)26(19-8-4-3-5-9-19)14-12-18-16-24-21-11-7-6-10-20(18)21/h6-7,10-11,13,15-17,19,24H,3-5,8-9,12,14H2,1-2H3
• InChIKey: UHJCJWFASAVXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1-isopropylpyrazole-3-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1-isopropyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.155348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7694974
• LogD (pH = 7.4): 4.7694983
• Log P: 4.7694983
• Molar Refractivity: 124.0969 cm^3
• Polarizability: 44.24331 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: 3.24
• LOG S: -4.73
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6