N-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 693316
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(COc1ccc(cc1)C)O)CCCC2
• Canonical SMILES: OC(COc1ccc(cc1)C)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-14-6-8-16(9-7-14)26-13-15(24)12-21-20(25)11-10-19-17-4-2-3-5-18(17)22-23-19/h6-9,15,24H,2-5,10-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: SKYQTYAROCONMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037988
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3936858
• LogD (pH = 7.4): 2.3938775
• Log P: 2.3938801
• Molar Refractivity: 101.0187 cm^3
• Polarizability: 38.534657 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.94
• LOG S: -4.32
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8