N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 716137
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCc2n(nc(c2)C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-8-15(22(2)20-12)11-19-17(23)13-4-3-5-16(9-13)26(24,25)21-14-6-7-18-10-14/h3-5,8-9,14,18,21H,6-7,10-11H2,1-2H3,(H,19,23)/t14-/m1/s1
• InChIKey: BXFBTLDITGUNJP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.143847
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.538964
• LogD (pH = 7.4): -2.651064
• Log P: -0.8329964
• Molar Refractivity: 110.3637 cm^3
• Polarizability: 38.409523 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -3.54
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5