1-{5-[3-butyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 834980
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(n(nc(n1)CCCC)c1cc2c(OCCO2)cc1)c1cc(n[nH]1)C(=O)C
• Canonical SMILES: CCCCc1nn(c(n1)c1[nH]nc(c1)C(=O)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21N5O3/c1-3-4-5-18-20-19(15-11-14(12(2)25)21-22-15)24(23-18)13-6-7-16-17(10-13)27-9-8-26-16/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,21,22)
• InChIKey: WFQDYLGTJYCCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-butyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[5-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-{5-[3-butyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.545921
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8527331
• LogD (pH = 7.4): 2.8240163
• Log P: 2.8531215
• Molar Refractivity: 111.7018 cm^3
• Polarizability: 38.948685 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 6