{2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 475500
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)CNC(=O)N
• InChI: InChI=1S/C18H23N5O2/c19-18(25)20-12-17(24)23-8-6-14(7-9-23)16-11-15(21-22-16)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,21,22)(H3,19,20,25)
• InChIKey: JTDRNLBRSYRRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292865
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.36088598
• LogD (pH = 7.4): 0.3613595
• Log P: 0.36136562
• Molar Refractivity: 95.4804 cm^3
• Polarizability: 36.06099 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.06
• LOG S: -2.6
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5