3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

• ChemBase ID: 317489
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCCCn2ncnc2)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C16H21N5O4S/c22-14-5-8-21(10-14)26(24,25)15-4-1-3-13(9-15)16(23)18-6-2-7-20-12-17-11-19-20/h1,3-4,9,11-12,14,22H,2,5-8,10H2,(H,18,23)/t14-/m1/s1
• InChIKey: SDZGNKUFUDYAAS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
• Synonyms: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944563
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0381792
• LogD (pH = 7.4): -1.0379373
• Log P: -1.0379341
• Molar Refractivity: 107.8752 cm^3
• Polarizability: 36.85804 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.16
• LOG S: -2.29
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 6