1-(2-methoxyethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 527980
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(NC(=O)N(Cc2sc(cc2)C)CCOC)c2c(nn1C)CCC2
• Canonical SMILES: COCCN(C(=O)Nc1n(C)nc2c1CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-7-8-13(24-12)11-21(9-10-23-3)17(22)18-16-14-5-4-6-15(14)19-20(16)2/h7-8H,4-6,9-11H2,1-3H3,(H,18,22)
• InChIKey: LLGMNDDTDIJIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]urea
• Synonyms: N-(2-methoxyethyl)-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-[(5-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9594
• LogD (pH = 7.4): 2.9597504
• Log P: 2.9597552
• Molar Refractivity: 107.6075 cm^3
• Polarizability: 35.818172 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.99
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6