3-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 696821
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1cc3c(OCO3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O3/c1-16-5-3-7-21(17(16)2)28-22-8-4-6-20(19(22)14-26-28)27-25(29)12-10-18-9-11-23-24(13-18)31-15-30-23/h3,5,7,9,11,13-14,20H,4,6,8,10,12,15H2,1-2H3,(H,27,29)
• InChIKey: DVBIFNDCLSHUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.68547
• LogD (pH = 7.4): 4.6855497
• Log P: 4.6855507
• Molar Refractivity: 119.7224 cm^3
• Polarizability: 46.275906 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -6.3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5