2-[5-(2-methanesulfonamidoethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 406224
• Molecular Formular: C12H15N5O4S
• Molecular Mass: 325.3436
• Monoisotopic Mass: 325.08447499
• SMILES: n1c(nn(c1CCNS(=O)(=O)C)CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCNS(=O)(=O)C)c1ccncc1
• InChI: InChI=1S/C12H15N5O4S/c1-22(20,21)14-7-4-10-15-12(9-2-5-13-6-3-9)16-17(10)8-11(18)19/h2-3,5-6,14H,4,7-8H2,1H3,(H,18,19)
• InChIKey: CEIKZORGMNHVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methanesulfonamidoethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(2-methanesulfonamidoethyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: (5-{2-[(methylsulfonyl)amino]ethyl}-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6069717
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.83739
• LogD (pH = 7.4): -4.148499
• Log P: -1.155135
• Molar Refractivity: 99.0189 cm^3
• Polarizability: 30.799248 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.65
• LOG S: -1.93
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 6