3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea

• ChemBase ID: 416947
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: c1(NC(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)n(ncc1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)Nc1ccnn1C1CCCC1)C
• InChI: InChI=1S/C18H21FN6O/c1-24(11-16-21-14-7-6-12(19)10-15(14)22-16)18(26)23-17-8-9-20-25(17)13-4-2-3-5-13/h6-10,13H,2-5,11H2,1H3,(H,21,22)(H,23,26)
• InChIKey: VOOKZMXCCGPCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• Synonyms: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.064957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2736678
• LogD (pH = 7.4): 2.420856
• Log P: 2.4232154
• Molar Refractivity: 107.0275 cm^3
• Polarizability: 36.97316 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -4.09
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4