N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 740798
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-2-25-17-9-5-3-7-14(17)16(23-25)13-21-19(26)11-12-24-18-10-6-4-8-15(18)22-20(24)27/h3-10H,2,11-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: VWPCQOOAENVUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.931625
• LogD (pH = 7.4): 1.9316278
• Log P: 1.9316292
• Molar Refractivity: 114.6837 cm^3
• Polarizability: 39.837357 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.5
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 6