4-{5-[(1S,3R)-3-aminocyclopentyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase ID: 696981
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: n1(c(nc(n1)CCOC)[C@@H]1C[C@H](N)CC1)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: COCCc1nn(c(n1)[C@H]1CC[C@H](C1)N)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O3S/c1-24-9-8-15-19-16(11-2-3-12(17)10-11)21(20-15)13-4-6-14(7-5-13)25(18,22)23/h4-7,11-12H,2-3,8-10,17H2,1H3,(H2,18,22,23)/t11-,12+/m0/s1
• InChIKey: JGGOWGIEUPAURO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1S,3R)-3-aminocyclopentyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{5-[(1S,3R)-3-aminocyclopentyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}benzenesulfonamide
• Synonyms: 4-[5-[(1S*,3R*)-3-aminocyclopentyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.829559
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4195
• LogD (pH = 7.4): -1.9276677
• Log P: 0.25402606
• Molar Refractivity: 95.8978 cm^3
• Polarizability: 37.887432 Å^3
• Polar Surface Area: 126.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.25
• LOG S: -0.64
• Polar Surface Area: 126.12 Å^2
• Rotatable Bonds: 6