3-[3-(1H-imidazol-2-yl)propyl]-1-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase ID: 790235
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(c1c(c(NC(=O)NCCCc2ncc[nH]2)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N1CCCC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O2/c1-14-15(18(25)24-12-2-3-13-24)6-4-7-16(14)23-19(26)22-9-5-8-17-20-10-11-21-17/h4,6-7,10-11H,2-3,5,8-9,12-13H2,1H3,(H,20,21)(H2,22,23,26)
• InChIKey: ICAGNHYOXXPIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-2-yl)propyl]-1-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)propyl]-1-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• Synonyms: N-[3-(1H-imidazol-2-yl)propyl]-N'-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.846993
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7212206
• LogD (pH = 7.4): 1.469859
• Log P: 1.5231415
• Molar Refractivity: 102.2972 cm^3
• Polarizability: 37.68328 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.51
• LOG S: -2.23
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6