1-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 753827
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: c1(nnn(c1)CCCn1c(ncc1)C(C)C)c1nccs1
• Canonical SMILES: CC(c1nccn1CCCn1nnc(c1)c1nccs1)C
• InChI: InChI=1S/C14H18N6S/c1-11(2)13-15-4-8-19(13)6-3-7-20-10-12(17-18-20)14-16-5-9-21-14/h4-5,8-11H,3,6-7H2,1-2H3
• InChIKey: QXMYFCPXZUWKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[3-(2-isopropylimidazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4516333
• LogD (pH = 7.4): 2.2649693
• Log P: 2.423117
• Molar Refractivity: 103.7044 cm^3
• Polarizability: 31.57058 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -2.85
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6