3-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]-7-methyl-1H-indole

• ChemBase ID: 693589
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(c2c([nH]nc2C)COC)c[nH]c2c1cccc2C
• Canonical SMILES: COCc1[nH]nc(c1c1c[nH]c2c1cccc2C)C
• InChI: InChI=1S/C15H17N3O/c1-9-5-4-6-11-12(7-16-15(9)11)14-10(2)17-18-13(14)8-19-3/h4-7,16H,8H2,1-3H3,(H,17,18)
• InChIKey: DSIPZLWPFHZTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]-7-methyl-1H-indole
• IUPAC Traditional name: 3-[3-(methoxymethyl)-5-methyl-2H-pyrazol-4-yl]-7-methyl-1H-indole
• Synonyms: 3-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]-7-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4635024
• LogD (pH = 7.4): 2.4639804
• Log P: 2.4639866
• Molar Refractivity: 77.0454 cm^3
• Polarizability: 31.26704 Å^3
• Polar Surface Area: 53.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -3.5
• Polar Surface Area: 53.7 Å^2
• Rotatable Bonds: 3