N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase ID: 395064
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: n1(c2c(cn1)C(NC(=O)c1sc(cc1)COC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H25N3O2S/c1-14-9-15(2)11-16(10-14)25-20-6-4-5-19(18(20)12-23-25)24-22(26)21-8-7-17(28-21)13-27-3/h7-12,19H,4-6,13H2,1-3H3,(H,24,26)
• InChIKey: ODTRAAZBYREFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5586
• LogD (pH = 7.4): 4.5586796
• Log P: 4.5586805
• Molar Refractivity: 113.5442 cm^3
• Polarizability: 42.954666 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -6.95
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4