{5-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 697699
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(nn(c1c1cc2nc([nH]c2cc1)CO)CCC)c1oc(cc1)C
• Canonical SMILES: CCCn1nc(nc1c1ccc2c(c1)nc([nH]2)CO)c1ccc(o1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-8-23-18(21-17(22-23)15-7-4-11(2)25-15)12-5-6-13-14(9-12)20-16(10-24)19-13/h4-7,9,24H,3,8,10H2,1-2H3,(H,19,20)
• InChIKey: DNDBFEAOFXXAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[5-(5-methylfuran-2-yl)-2-propyl-1,2,4-triazol-3-yl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[3-(5-methyl-2-furyl)-1-propyl-1H-1,2,4-triazol-5-yl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.82038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8245769
• LogD (pH = 7.4): 2.8662868
• Log P: 2.866991
• Molar Refractivity: 126.5148 cm^3
• Polarizability: 37.66583 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.79
• LOG S: -4.04
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 5