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

• ChemBase ID: 735475
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1nccc(c1)C
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1nccc(c1)C
• InChI: InChI=1S/C17H22N6O/c1-13-2-5-19-16(10-13)23-12-15(11-21-23)14-3-7-22(8-4-14)9-6-20-17(18)24/h2-3,5,10-12H,4,6-9H2,1H3,(H3,18,20,24)
• InChIKey: NEEBZYZJDAHDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.43
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.99

JChem

• Molar Refractivity: 95.0995 cm^3
• Polarizability: 35.309895 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.121648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8164048
• LogD (pH = 7.4): 0.745891
• Log P: 1.0147623