1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 314268
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCc1n[nH]c3c1CCC3)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCc1n[nH]c3c1CCC3)n(c(=O)n2C)C
• InChI: InChI=1S/C18H22N6O3/c1-23-14-7-12(16(27-3)8-15(14)24(2)18(23)26)20-17(25)19-9-13-10-5-4-6-11(10)21-22-13/h7-8H,4-6,9H2,1-3H3,(H,21,22)(H2,19,20,25)
• InChIKey: INNIYHBHCAJGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.853193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0873735
• LogD (pH = 7.4): 1.08747
• Log P: 1.087486
• Molar Refractivity: 101.8167 cm^3
• Polarizability: 37.085964 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.39
• Polar Surface Area: 105.97 Å^2
• Rotatable Bonds: 4