2-[3-(2-cyclopropyl-1H-imidazol-1-yl)propyl]-4,5-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 317945
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: n1c2c([nH]c1CCCn1c(ncc1)C1CC1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCn1ccnc1C1CC1
• InChI: InChI=1S/C18H22N4/c1-12-5-8-15-17(13(12)2)21-16(20-15)4-3-10-22-11-9-19-18(22)14-6-7-14/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,20,21)
• InChIKey: CDFACHRKRNURBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-cyclopropyl-1H-imidazol-1-yl)propyl]-4,5-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(2-cyclopropylimidazol-1-yl)propyl]-4,5-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-[3-(2-cyclopropyl-1H-imidazol-1-yl)propyl]-4,5-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5332252
• LogD (pH = 7.4): 3.3634963
• Log P: 3.6177273
• Molar Refractivity: 88.1363 cm^3
• Polarizability: 34.68817 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -3.9
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5