N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-sulfamoylbenzamide

• ChemBase ID: 555798
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2n(cnn2)C(C)C)cc1)N
• Canonical SMILES: CC(n1cnnc1CCNC(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H19N5O3S/c1-10(2)19-9-17-18-13(19)7-8-16-14(20)11-3-5-12(6-4-11)23(15,21)22/h3-6,9-10H,7-8H2,1-2H3,(H,16,20)(H2,15,21,22)
• InChIKey: LYYCVMFHKDRBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39378455
• LogD (pH = 7.4): -0.39469966
• Log P: -0.3936174
• Molar Refractivity: 88.0651 cm^3
• Polarizability: 33.176945 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -2.83
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6