N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 350843
• Molecular Formular: C21H23N7O2
• Molecular Mass: 405.45302
• Monoisotopic Mass: 405.19132301
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)Cn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)Cc1ccccc1)Cn1nnnc1C
• InChI: InChI=1S/C21H23N7O2/c1-14(2)30-18-11-7-10-17-20(18)21(22-19(29)13-27-15(3)23-25-26-27)24-28(17)12-16-8-5-4-6-9-16/h4-11,14H,12-13H2,1-3H3,(H,22,24,29)
• InChIKey: QJMSQPAXCJOHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(1-benzyl-4-isopropoxyindazol-3-yl)-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-(1-benzyl-4-isopropoxy-1H-indazol-3-yl)-2-(5-methyl-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028964
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7694378
• LogD (pH = 7.4): 2.769345
• Log P: 2.7694418
• Molar Refractivity: 138.125 cm^3
• Polarizability: 43.500996 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -4.74
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7