3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 859540
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2[C@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1
• InChI: InChI=1S/C17H22N4O4S/c1-25-12-15-5-3-9-21(15)17(22)13-4-2-6-16(10-13)26(23,24)19-11-14-7-8-18-20-14/h2,4,6-8,10,15,19H,3,5,9,11-12H2,1H3,(H,18,20)/t15-/m0/s1
• InChIKey: KZTSTYIMEJPVMO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• Synonyms: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6295894
• LogD (pH = 7.4): 0.6283354
• Log P: 0.6296631
• Molar Refractivity: 98.0169 cm^3
• Polarizability: 37.76297 Å^3
• Polar Surface Area: 104.39 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: -0.5
• LOG S: -2.84
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6