3-{[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

• ChemBase ID: 498465
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1nnc(c2c(cc3c(c2)OCO3)OC)c1
• Canonical SMILES: COc1cc2OCOc2cc1c1nnn(c1)Cc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H19N5O3/c1-12-4-5-17-13(6-12)16(22-24(17)2)10-25-9-15(21-23-25)14-7-19-20(28-11-27-19)8-18(14)26-3/h4-9H,10-11H2,1-3H3
• InChIKey: TXXOBWKLWQWLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,5-dimethyl-1H-indazole
• IUPAC Traditional name: 3-{[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]methyl}-1,5-dimethylindazole
• Synonyms: 3-{[4-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2849405
• LogD (pH = 7.4): 3.284972
• Log P: 3.2849722
• Molar Refractivity: 124.6754 cm^3
• Polarizability: 41.383163 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -4.38
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4