[5-(1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 405039
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(c(n(nc1C)CC=C)C)CN1CCC(c2n(c(nn2)CO)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CCC(CC1)c1nnc(n1C)CO)C
• InChI: InChI=1S/C18H28N6O/c1-5-8-24-14(3)16(13(2)21-24)11-23-9-6-15(7-10-23)18-20-19-17(12-25)22(18)4/h5,15,25H,1,6-12H2,2-4H3
• InChIKey: WZQOBUVBOVIFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: [5-(1-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• Synonyms: (5-{1-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -1.19
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 112.8555 cm^3
• Polarizability: 37.46169 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.833869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.588128
• LogD (pH = 7.4): -0.82902604
• Log P: 0.24802193