5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase ID: 499251
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: c1(nnn(c1)CCC1=CCCCC1)c1cncnc1
• Canonical SMILES: C1CCC(=CC1)CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C14H17N5/c1-2-4-12(5-3-1)6-7-19-10-14(17-18-19)13-8-15-11-16-9-13/h4,8-11H,1-3,5-7H2
• InChIKey: XAMAMYFFBRWMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC Traditional name: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• Synonyms: 5-[1-(2-cyclohex-1-en-1-ylethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2051084
• LogD (pH = 7.4): 2.2051141
• Log P: 2.2051141
• Molar Refractivity: 86.0199 cm^3
• Polarizability: 29.12252 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.72
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4