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

• ChemBase ID: 320446
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1[nH]c2c(c1CCC(=O)NCCc1c(OC)cccc1)CCCC2
• Canonical SMILES: COc1ccccc1CCNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-24-18-9-5-2-6-14(18)12-13-20-19(23)11-10-17-15-7-3-4-8-16(15)21-22-17/h2,5-6,9H,3-4,7-8,10-13H2,1H3,(H,20,23)(H,21,22)
• InChIKey: IVNKMYSXILWYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.722013
• LogD (pH = 7.4): 2.7222047
• Log P: 2.722207
• Molar Refractivity: 95.2936 cm^3
• Polarizability: 36.140648 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.11
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7