1-{1-[2-(1H-indazol-3-yl)acetyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 857280
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(=O)n(C2=CCN(C(=O)Cc3n[nH]c4c3cccc4)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20(13-18-15-5-1-2-6-16(15)23-24-18)25-11-9-14(10-12-25)26-19-8-4-3-7-17(19)22-21(26)28/h1-9H,10-13H2,(H,22,28)(H,23,24)
• InChIKey: JNXQGSPKIPBEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(1H-indazol-3-yl)acetyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[2-(1H-indazol-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(1H-indazol-3-ylacetyl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.671254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8837982
• LogD (pH = 7.4): 1.8837833
• Log P: 1.8838061
• Molar Refractivity: 108.581 cm^3
• Polarizability: 40.788464 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -5.01
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 3