4,5-dimethyl-2-(2-{4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,3-benzodiazole

• ChemBase ID: 716428
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1nn(cc1C1CCN(CC1)C(C)C)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: CC(N1CCC(CC1)c1nnn(c1)CCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C21H30N6/c1-14(2)26-10-7-17(8-11-26)19-13-27(25-24-19)12-9-20-22-18-6-5-15(3)16(4)21(18)23-20/h5-6,13-14,17H,7-12H2,1-4H3,(H,22,23)
• InChIKey: CCKUFMRUPLZKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(2-{4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[4-(1-isopropylpiperidin-4-yl)-1,2,3-triazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-{2-[4-(1-isopropylpiperidin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5286844
• LogD (pH = 7.4): 1.992054
• Log P: 3.7593622
• Molar Refractivity: 120.4355 cm^3
• Polarizability: 42.68782 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.59
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5