2-(2-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propyl)pyrazine

• ChemBase ID: 472619
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: c1(c2nnn(c2)C(Cc2nccnc2)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)C(Cc1cnccn1)C)C
• InChI: InChI=1S/C16H19N7/c1-4-7-22-10-15(13(3)20-22)16-11-23(21-19-16)12(2)8-14-9-17-5-6-18-14/h4-6,9-12H,1,7-8H2,2-3H3
• InChIKey: PEIZELXJUCVZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propyl)pyrazine
• IUPAC Traditional name: 2-(2-{4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}propyl)pyrazine
• Synonyms: 2-{2-[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]propyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3677126
• LogD (pH = 7.4): 1.3679703
• Log P: 1.3679737
• Molar Refractivity: 109.635 cm^3
• Polarizability: 34.242264 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.85
• LOG S: -2.18
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6