1-(2-hydroxyethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 577682
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(Cn1cncc1)C(C)(C)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)17(11-23-7-6-20-12-23)22-18(26)14-4-5-16-15(10-14)21-13-24(16)8-9-25/h4-7,10,12-13,17,25H,8-9,11H2,1-3H3,(H,22,26)
• InChIKey: AVERNXNZSSKCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8585089
• LogD (pH = 7.4): 1.3883946
• Log P: 1.4563924
• Molar Refractivity: 99.8856 cm^3
• Polarizability: 39.15595 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.75
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7