3-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 833178
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(=O)N(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H21N5O2/c1-13-5-6-17-16(9-13)19(23-22-17)20(27)24-7-8-25(18(26)12-24)15-4-2-3-14(10-15)11-21/h2-4,10,13H,5-9,12H2,1H3,(H,22,23)
• InChIKey: BRTNWHMHCZPPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 3-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 3-{4-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.219599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5694349
• LogD (pH = 7.4): 1.5694697
• Log P: 1.5695351
• Molar Refractivity: 101.3321 cm^3
• Polarizability: 37.582344 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -3.0
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 2