2-[5-(2-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 574779
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(nn(c2c1cccc2)CCC)NC(=O)Cn1nc(nn1)c1c(C)cccc1
• Canonical SMILES: CCCn1nc(c2c1cccc2)NC(=O)Cn1nnc(n1)c1ccccc1C
• InChI: InChI=1S/C20H21N7O/c1-3-12-26-17-11-7-6-10-16(17)19(23-26)21-18(28)13-27-24-20(22-25-27)15-9-5-4-8-14(15)2/h4-11H,3,12-13H2,1-2H3,(H,21,23,28)
• InChIKey: VGHRWAXOUGKOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide
• IUPAC Traditional name: 2-[5-(2-methylphenyl)-1,2,3,4-tetrazol-2-yl]-N-(1-propylindazol-3-yl)acetamide
• Synonyms: 2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.104639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.609736
• LogD (pH = 7.4): 4.609656
• Log P: 4.6097383
• Molar Refractivity: 142.8565 cm^3
• Polarizability: 41.658485 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -5.18
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6