2-amino-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 503212
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc2c(nc(s2)N)c(c1)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(C)c2c(c1)sc(n2)N)C
• InChI: InChI=1S/C17H22N6O2S/c1-10-7-12(8-13-14(10)21-17(18)26-13)16(24)20-11(2)15-22-19-9-23(15)5-4-6-25-3/h7-9,11H,4-6H2,1-3H3,(H2,18,21)(H,20,24)
• InChIKey: VNPNXLJNXQOVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0484573
• LogD (pH = 7.4): 1.080254
• Log P: 1.080676
• Molar Refractivity: 102.7288 cm^3
• Polarizability: 38.567814 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.68
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7