3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 453469
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: n1c(n[nH]c1Cc1c(cc2c(c1)OCCO2)Cl)c1cnccc1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H13ClN4O2/c17-12-8-14-13(22-4-5-23-14)6-11(12)7-15-19-16(21-20-15)10-2-1-3-18-9-10/h1-3,6,8-9H,4-5,7H2,(H,19,20,21)
• InChIKey: WWYDDOWUMOFBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC Traditional name: 3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• Synonyms: 3-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.036222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7647638
• LogD (pH = 7.4): 2.7620294
• Log P: 2.7717564
• Molar Refractivity: 97.0985 cm^3
• Polarizability: 33.18431 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -4.35
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 3