5-(1-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole

• ChemBase ID: 337812
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)C(c1ncn[nH]1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1c(ncn1C(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C20H23N7/c1-14-11-15(2)27(25-14)10-9-18-19(17-7-5-4-6-8-17)22-13-26(18)16(3)20-21-12-23-24-20/h4-8,11-13,16H,9-10H2,1-3H3,(H,21,23,24)
• InChIKey: BZSAFBFXWLLZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)-2H-1,2,4-triazole
• Synonyms: 5-(1-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.603617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0549097
• LogD (pH = 7.4): 2.5183616
• Log P: 2.5588212
• Molar Refractivity: 117.9688 cm^3
• Polarizability: 40.6656 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: 1.96
• LOG S: -3.51
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6