N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 363152
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(noc1CN(C(=O)CCc1n[nH]c2c1CCCC2)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22N6O2/c1-25(12-17-21-19(24-27-17)13-8-10-20-11-9-13)18(26)7-6-16-14-4-2-3-5-15(14)22-23-16/h8-11H,2-7,12H2,1H3,(H,22,23)
• InChIKey: PSQYSCHMKIJHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8884032
• LogD (pH = 7.4): 1.8891371
• Log P: 1.8891464
• Molar Refractivity: 112.1694 cm^3
• Polarizability: 38.139626 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -3.75
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6