N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 627648
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1ccc(C(=O)NCc2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C16H21N5O3S/c1-21-11-12(9-19-21)8-18-16(22)13-2-4-15(5-3-13)25(23,24)20-14-6-7-17-10-14/h2-5,9,11,14,17,20H,6-8,10H2,1H3,(H,18,22)/t14-/m1/s1
• InChIKey: IFCCVIWMZSUIOH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(3R)-3-pyrrolidinylamino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.151269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5896475
• LogD (pH = 7.4): -2.7032008
• Log P: -0.87890726
• Molar Refractivity: 105.8947 cm^3
• Polarizability: 36.654396 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: -0.08
• LOG S: -3.09
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5