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

• ChemBase ID: 453800
• Molecular Formular: C20H21ClN6O
• Molecular Mass: 396.87334
• Monoisotopic Mass: 396.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H21ClN6O/c1-13-15-7-3-5-9-17(15)24-19(23-13)10-22-20(28)18-12-27(26-25-18)11-14-6-2-4-8-16(14)21/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,22,28)
• InChIKey: YXHIVYUMDNGEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2686167
• LogD (pH = 7.4): 3.268718
• Log P: 3.2687533
• Molar Refractivity: 118.7764 cm^3
• Polarizability: 40.25571 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -5.85
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5