N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 619471
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H28N4O/c1-12-8-9-13(2)21-20(12)18(14(3)23-21)11-19(26)22-10-6-7-17-15(4)24-25-16(17)5/h8-9,23H,6-7,10-11H2,1-5H3,(H,22,26)(H,24,25)
• InChIKey: PTLQDRIEEGBVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1227045
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.4422672
• LogD (pH = 7.4): 3.4456685
• Log P: 3.445712
• Molar Refractivity: 107.8003 cm^3
• Polarizability: 41.178135 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.49
• LOG S: -4.75
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 6