1-(5-acetyl-2-methoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase ID: 711761
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cc(C(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCc1c(C)n[nH]c1C)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-11-15(12(2)22-21-11)6-5-9-19-18(24)20-16-10-14(13(3)23)7-8-17(16)25-4/h7-8,10H,5-6,9H2,1-4H3,(H,21,22)(H2,19,20,24)
• InChIKey: VGBMCUAJQNRNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-methoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC Traditional name: 1-(5-acetyl-2-methoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea
• Synonyms: N-(5-acetyl-2-methoxyphenyl)-N'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5904363
• LogD (pH = 7.4): 1.5938231
• Log P: 1.5938815
• Molar Refractivity: 98.7576 cm^3
• Polarizability: 36.224113 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.61
• LOG S: -3.94
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7