2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 667973
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-10-14(2)25(23-13)15(3)11-21-19(26)12-24-18-7-5-4-6-17(18)22-20(24)16-8-9-16/h4-7,10,15-16H,8-9,11-12H2,1-3H3,(H,21,26)
• InChIKey: AAFFMWXITRWGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
• Synonyms: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.7032 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.332238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8073165
• LogD (pH = 7.4): 2.2473485
• Log P: 2.2578452
• Molar Refractivity: 111.661 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.11