2-[5-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 497074
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(nc(nc1C1CCN(C(=O)C2CC2)CC1)c1ccncc1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(nn1c1ccccn1)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H22N6O/c28-21(17-4-5-17)26-13-8-16(9-14-26)20-24-19(15-6-11-22-12-7-15)25-27(20)18-3-1-2-10-23-18/h1-3,6-7,10-12,16-17H,4-5,8-9,13-14H2
• InChIKey: VIWSABMWOKEUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[5-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-{5-[1-(cyclopropylcarbonyl)piperidin-4-yl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.498265
• LogD (pH = 7.4): 2.499361
• Log P: 2.499375
• Molar Refractivity: 116.842 cm^3
• Polarizability: 40.659176 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -3.33
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4