N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 626956
• Molecular Formular: C20H21N7O2
• Molecular Mass: 391.42644
• Monoisotopic Mass: 391.17567295
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)Cn1nnnc1
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C20H21N7O2/c1-14(2)29-16-8-9-17-18(10-16)27(11-15-6-4-3-5-7-15)23-20(17)22-19(28)12-26-13-21-24-25-26/h3-10,13-14H,11-12H2,1-2H3,(H,22,23,28)
• InChIKey: JWIKTGKRONYPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(1-benzyl-6-isopropoxyindazol-3-yl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.132803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6463745
• LogD (pH = 7.4): 2.6463008
• Log P: 2.6463773
• Molar Refractivity: 133.6843 cm^3
• Polarizability: 41.737255 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: 3.3
• LOG S: -4.87
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7