1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 458804
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: c1(nnn(c1)Cc1cc(n[nH]1)C(C)(C)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H23N7/c1-5-7-22-8-6-17-15(22)13-11-23(21-19-13)10-12-9-14(20-18-12)16(2,3)4/h6,8-9,11H,5,7,10H2,1-4H3,(H,18,20)
• InChIKey: JPPCASXAHYSKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-(1-propylimidazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2289495
• LogD (pH = 7.4): 3.294044
• Log P: 3.294952
• Molar Refractivity: 111.6435 cm^3
• Polarizability: 34.247463 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -2.78
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6