5-{2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

• ChemBase ID: 525107
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n1(c(ncc1)C1CCN(CC1)C(C)C)c1cc2nn[nH]c2cc1
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C17H22N6/c1-12(2)22-8-5-13(6-9-22)17-18-7-10-23(17)14-3-4-15-16(11-14)20-21-19-15/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: ISPOJVCFLGZXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(1-isopropylpiperidin-4-yl)imidazol-1-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[2-(1-isopropylpiperidin-4-yl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4141741
• LogD (pH = 7.4): 0.51507586
• Log P: 1.8384213
• Molar Refractivity: 101.3409 cm^3
• Polarizability: 36.33088 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -2.87
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3