5-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide

• ChemBase ID: 859876
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(c(n(nc1C)CCO)C)CN1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCC1c1ccc(s1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-13-15(14(2)23(20-13)10-11-24)12-22-9-5-6-16(22)17-7-8-18(26-17)19(25)21(3)4/h7-8,16,24H,5-6,9-12H2,1-4H3
• InChIKey: RRYKRCQITDIUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• Synonyms: 5-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-N,N-dimethyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4002285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7971585
• LogD (pH = 7.4): 0.9421721
• Log P: 1.516683
• Molar Refractivity: 116.9072 cm^3
• Polarizability: 39.68509 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.74
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6