N-benzyl-N-methyl-1-{2-[(2-methyl-1,3-thiazol-4-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 452531
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(nnn(c1)CCNC(=O)c1nc(sc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2S/c1-13-20-16(12-27-13)17(25)19-8-9-24-11-15(21-22-24)18(26)23(2)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,19,25)
• InChIKey: RBCWVGFSPHLXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-{2-[(2-methyl-1,3-thiazol-4-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-N-methyl-1-{2-[(2-methyl-1,3-thiazol-4-yl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-N-methyl-1-(2-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4722878
• LogD (pH = 7.4): 1.4722909
• Log P: 1.472291
• Molar Refractivity: 113.772 cm^3
• Polarizability: 38.11593 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.74
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7