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

• ChemBase ID: 410217
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H30N6O/c1-15-17-10-6-7-11-18(17)24-20(23-15)12-13-22-21(28)19-14-27(26-25-19)16-8-4-2-3-5-9-16/h14,16H,2-13H2,1H3,(H,22,28)
• InChIKey: WDKVSICMGCQNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.71968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.285905
• LogD (pH = 7.4): 3.286222
• Log P: 3.2862453
• Molar Refractivity: 119.6736 cm^3
• Polarizability: 40.93217 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: 3.02
• LOG S: -6.77
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5