N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 497817
• Molecular Formular: C16H19N7O3S
• Molecular Mass: 389.43216
• Monoisotopic Mass: 389.1270085
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCCc2ncnn2C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCCc1ncnn1C
• InChI: InChI=1S/C16H19N7O3S/c1-23-15(18-11-20-23)6-7-17-16(24)12-3-2-4-14(9-12)27(25,26)21-10-13-5-8-19-22-13/h2-5,8-9,11,21H,6-7,10H2,1H3,(H,17,24)(H,19,22)
• InChIKey: JVRRDTYBFDFUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864575
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.23678549
• LogD (pH = 7.4): -0.23792891
• Log P: -0.23660927
• Molar Refractivity: 111.582 cm^3
• Polarizability: 37.755157 Å^3
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.63
• LOG S: -2.81
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 7