{2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}urea

• ChemBase ID: 363860
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CC1)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O/c19-18(24)20-8-11-22-9-6-16(7-10-22)17-12-21-23(14-17)13-15-4-2-1-3-5-15/h1-6,12,14H,7-11,13H2,(H3,19,20,24)
• InChIKey: GCCRPHZUFBOAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}urea
• IUPAC Traditional name: 2-[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethylurea
• Synonyms: N-{2-[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6693916
• LogD (pH = 7.4): 0.90757793
• Log P: 1.1910704
• Molar Refractivity: 107.056 cm^3
• Polarizability: 36.19581 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.92
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6