2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 839879
• Molecular Formular: C18H13N7O2
• Molecular Mass: 359.34152
• Monoisotopic Mass: 359.11307269
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)c2c(n1)cccc2)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=c1[nH]c(Cn2nnc(c2)c2ccc(o2)c2n[nH]cc2)nc2c1cccc2
• InChI: InChI=1S/C18H13N7O2/c26-18-11-3-1-2-4-12(11)20-17(21-18)10-25-9-14(23-24-25)16-6-5-15(27-16)13-7-8-19-22-13/h1-9H,10H2,(H,19,22)(H,20,21,26)
• InChIKey: KATOCEZTBMGJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)-3H-quinazolin-4-one
• Synonyms: 2-({4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.559967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8453307
• LogD (pH = 7.4): 1.8429619
• Log P: 1.8455827
• Molar Refractivity: 109.6334 cm^3
• Polarizability: 37.95129 Å^3
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.75
• LOG S: -3.31
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4