6-chloro-2-({4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 611159
• Molecular Formular: C18H12ClN7O
• Molecular Mass: 377.78718
• Monoisotopic Mass: 377.07918572
• SMILES: c1(nnn(c1)Cc1nc2c([nH]1)cc(cc2)Cl)c1cnc(nc1)c1occc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)Cn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H12ClN7O/c19-12-3-4-13-14(6-12)23-17(22-13)10-26-9-15(24-25-26)11-7-20-18(21-8-11)16-2-1-5-27-16/h1-9H,10H2,(H,22,23)
• InChIKey: RCAVPMLHGPENCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-({4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-({4-[2-(furan-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-({4-[2-(2-furyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8820684
• LogD (pH = 7.4): 3.1158886
• Log P: 3.1199927
• Molar Refractivity: 120.2038 cm^3
• Polarizability: 40.12369 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.78
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4