N-ethyl-1-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 647633
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)CC
• Canonical SMILES: CCN(C(=O)c1nn(c2c1CCCC2)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H27N5O/c1-4-26(13-12-18-22-16-10-7-8-14(2)19(16)23-18)21(27)20-15-9-5-6-11-17(15)25(3)24-20/h7-8,10H,4-6,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: MTVYMLMRRMFMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-ethyl-1-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1110828
• LogD (pH = 7.4): 3.484383
• Log P: 3.4924364
• Molar Refractivity: 118.3142 cm^3
• Polarizability: 41.26039 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.14
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5