1-[(4-fluorophenyl)methyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 398173
• Molecular Formular: C21H23FN6O
• Molecular Mass: 394.4453232
• Monoisotopic Mass: 394.19173761
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23FN6O/c1-14-17-4-2-3-5-18(17)25-20(24-14)10-11-23-21(29)19-13-28(27-26-19)12-15-6-8-16(22)9-7-15/h6-9,13H,2-5,10-12H2,1H3,(H,23,29)
• InChIKey: ZWISYSAPZIETGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0419748
• LogD (pH = 7.4): 3.0422928
• Log P: 3.0423162
• Molar Refractivity: 118.8874 cm^3
• Polarizability: 39.89475 Å^3
• Polar Surface Area: 85.59 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: 2.34
• LOG S: -6.51
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6