3-[4-(1H-indol-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 403433
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C16H18N4O/c1-10-16(11(2)20(19-10)8-6-15(17)21)13-3-4-14-12(9-13)5-7-18-14/h3-5,7,9,18H,6,8H2,1-2H3,(H2,17,21)
• InChIKey: YAZLMRDKSMAGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-indol-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(1H-indol-5-yl)-3,5-dimethylpyrazol-1-yl]propanamide
• Synonyms: 3-[4-(1H-indol-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.028404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3845743
• LogD (pH = 7.4): 1.3860592
• Log P: 1.3860781
• Molar Refractivity: 93.5315 cm^3
• Polarizability: 33.589813 Å^3
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.83
• LOG S: -2.82
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4