5-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 449881
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C25H30N6O2/c1-3-23-29-22-13-20(26)12-21(24(22)31(23)10-7-11-33-2)25(32)27-14-19-15-28-30(17-19)16-18-8-5-4-6-9-18/h4-6,8-9,12-13,15,17H,3,7,10-11,14,16,26H2,1-2H3,(H,27,32)
• InChIKey: SYMCEZMHHYFCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-amino-N-[(1-benzylpyrazol-4-yl)methyl]-2-ethyl-3-(3-methoxypropyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-(3-methoxypropyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3957679
• LogD (pH = 7.4): 2.3601885
• Log P: 2.4419615
• Molar Refractivity: 141.6458 cm^3
• Polarizability: 49.791878 Å^3
• Polar Surface Area: 99.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.05
• LOG S: -5.73
• Polar Surface Area: 99.99 Å^2
• Rotatable Bonds: 8