5-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase ID: 498578
• Molecular Formular: C17H16N8
• Molecular Mass: 332.36254
• Monoisotopic Mass: 332.14979255
• SMILES: n1n(cc(n1)c1cncnc1)C(CCn1ncnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1nnc(c1)c1cncnc1)CCn1cncn1
• InChI: InChI=1S/C17H16N8/c1-2-4-14(5-3-1)17(6-7-24-13-20-12-21-24)25-10-16(22-23-25)15-8-18-11-19-9-15/h1-5,8-13,17H,6-7H2
• InChIKey: CRBPKSTZIMPMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC Traditional name: 5-{1-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,2,3-triazol-4-yl}pyrimidine
• Synonyms: 5-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5168061
• LogD (pH = 7.4): 1.5170534
• Log P: 1.5170566
• Molar Refractivity: 116.0616 cm^3
• Polarizability: 35.908436 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.24
• LOG S: -3.14
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6