5-(4-cyclohexylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 709488
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCCn1nccc1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCCn1cccn1
• InChI: InChI=1S/C20H24N6/c1-2-5-16(6-3-1)17-7-9-18(10-8-17)19-15-22-25-20(24-19)21-12-14-26-13-4-11-23-26/h4,7-11,13,15-16H,1-3,5-6,12,14H2,(H,21,24,25)
• InChIKey: RQMAEHWSILWHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-cyclohexylphenyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(4-cyclohexylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.352219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5988965
• LogD (pH = 7.4): 3.5991716
• Log P: 3.5991755
• Molar Refractivity: 116.6736 cm^3
• Polarizability: 40.008377 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -6.01
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6