[(2S,4R)-4-(dimethylamino)-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 399669
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c12c(sc(c2)C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)n(nc1c1ccccc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)n(nc2c1ccccc1)C)N(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-22(2)14-9-15(12-25)24(11-14)19(26)17-10-16-18(13-7-5-4-6-8-13)21-23(3)20(16)27-17/h4-8,10,14-15,25H,9,11-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: JZFIHKWBKSCXEC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51898944
• LogD (pH = 7.4): 1.2323949
• Log P: 2.3557482
• Molar Refractivity: 117.2877 cm^3
• Polarizability: 42.5053 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -4.01
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4