(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-{2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}prop-2-en-1-one

• ChemBase ID: 444413
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(sc(C2N(C(=O)/C=C/c3cn(nc3)C)CCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCC1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H24N4O2S/c1-22-14-15(13-21-22)6-9-19(25)24-12-4-5-16(24)17-7-8-18(27-17)20(26)23-10-2-3-11-23/h6-9,13-14,16H,2-5,10-12H2,1H3/b9-6+
• InChIKey: WESQICAKRLIRBB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-{2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1-methylpyrazol-4-yl)-1-{2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}prop-2-en-1-one
• Synonyms: 1-methyl-4-((1E)-3-oxo-3-{2-[5-(1-pyrrolidinylcarbonyl)-2-thienyl]-1-pyrrolidinyl}-1-propen-1-yl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1434343
• LogD (pH = 7.4): 2.1435032
• Log P: 2.1435041
• Molar Refractivity: 118.4895 cm^3
• Polarizability: 39.861332 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.08
• LOG S: -2.93
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4