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

• ChemBase ID: 566652
• Molecular Formular: C20H21N7O2
• Molecular Mass: 391.42644
• Monoisotopic Mass: 391.17567295
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)Cn1nnnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)Cc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C20H21N7O2/c1-14(2)29-17-10-6-9-16-19(17)20(22-18(28)12-26-13-21-24-25-26)23-27(16)11-15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,22,23,28)
• InChIKey: VCUIBRSPGQVBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.029082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6463735
• LogD (pH = 7.4): 2.6462803
• Log P: 2.6463773
• Molar Refractivity: 133.6843 cm^3
• Polarizability: 41.740353 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7

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