N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 768755
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H19N7OS/c17-11-2-4-12(5-3-11)23-9-15(19-22-23)16(24)18-8-10-1-6-13-14(7-10)21-25-20-13/h1,6-7,9,11-12H,2-5,8,17H2,(H,18,24)/t11-,12+
• InChIKey: PUHYMWDAZGKEGY-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6873665
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3736914
• LogD (pH = 7.4): -1.0852653
• Log P: 1.4747579
• Molar Refractivity: 106.3577 cm^3
• Polarizability: 36.791756 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -2.24
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4