N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 555989
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c1-17-21(29-16-23-17)15-26(12-18-8-4-2-5-9-18)22(28)20-14-27(25-24-20)13-19-10-6-3-7-11-19/h2,4-5,8-9,14,16,19H,3,6-7,10-13,15H2,1H3
• InChIKey: ZGLHFFZUEUWZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1896667
• LogD (pH = 7.4): 4.189902
• Log P: 4.1899047
• Molar Refractivity: 126.3724 cm^3
• Polarizability: 43.59456 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -4.77
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7