1-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 607214
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(c2n(nc(n2)COc2ccccc2)CC(O)CC)nn(c(c1Cl)C)C
• Canonical SMILES: CCC(Cn1nc(nc1c1nn(c(c1Cl)C)C)COc1ccccc1)O
• InChI: InChI=1S/C18H22ClN5O2/c1-4-13(25)10-24-18(17-16(19)12(2)23(3)22-17)20-15(21-24)11-26-14-8-6-5-7-9-14/h5-9,13,25H,4,10-11H2,1-3H3
• InChIKey: GYVUFEMWDNLOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3869462
• LogD (pH = 7.4): 3.3869498
• Log P: 3.38695
• Molar Refractivity: 133.5446 cm^3
• Polarizability: 38.81963 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -4.01
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 7