N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 474692
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H22ClN3O3/c1-11-8-13(6-7-15(11)19)25-10-12(23)9-20-18(24)17-14-4-2-3-5-16(14)21-22-17/h6-8,12,23H,2-5,9-10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GEYJBGZTHWBHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.010083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.085121
• LogD (pH = 7.4): 3.085124
• Log P: 3.0851252
• Molar Refractivity: 97.2229 cm^3
• Polarizability: 36.557106 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.91
• LOG S: -4.34
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6