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

• ChemBase ID: 752805
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1=CCN(CC1)CCNC(=O)N
• InChI: InChI=1S/C18H23N5O2/c1-25-17-5-3-2-4-16(17)23-13-15(12-21-23)14-6-9-22(10-7-14)11-8-20-18(19)24/h2-6,12-13H,7-11H2,1H3,(H3,19,20,24)
• InChIKey: AGUZMSINRZIOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8726455
• LogD (pH = 7.4): 0.6936549
• Log P: 0.9668845
• Molar Refractivity: 98.3649 cm^3
• Polarizability: 37.63223 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.28
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6