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

• ChemBase ID: 402785
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCCCn1cncc1
• InChI: InChI=1S/C18H25N5O/c1-15-16(6-4-7-17(15)23-11-2-3-12-23)21-18(24)20-8-5-10-22-13-9-19-14-22/h4,6-7,9,13-14H,2-3,5,8,10-12H2,1H3,(H2,20,21,24)
• InChIKey: OJGFTZMNTGLOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.666799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5074314
• LogD (pH = 7.4): 2.0258334
• Log P: 2.095236
• Molar Refractivity: 98.3111 cm^3
• Polarizability: 35.975796 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.21
• LOG S: -3.48
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6