1-[3-(1H-imidazol-1-yl)propyl]-3-[3-(propan-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 624103
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)Nc1cc(C(C)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)NC(=O)N(Cc1ccncc1)CCCn1ccnc1)C
• InChI: InChI=1S/C22H27N5O/c1-18(2)20-5-3-6-21(15-20)25-22(28)27(16-19-7-9-23-10-8-19)13-4-12-26-14-11-24-17-26/h3,5-11,14-15,17-18H,4,12-13,16H2,1-2H3,(H,25,28)
• InChIKey: HIRLQQXKSJCXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-3-[3-(propan-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-3-(3-isopropylphenyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-N'-(3-isopropylphenyl)-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4010322
• LogD (pH = 7.4): 2.9731743
• Log P: 3.0434592
• Molar Refractivity: 112.8435 cm^3
• Polarizability: 42.4158 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.94
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8