1-[(5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}furan-2-yl)methyl]-4-methylpiperidine

• ChemBase ID: 596805
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(cc1)CN1CCC(CC1)C)C2)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C19H27N5O2/c1-13-6-8-22(9-7-13)11-16-4-5-17(26-16)19(25)23-10-14(2)24-15(3)20-21-18(24)12-23/h4-5,13-14H,6-12H2,1-3H3
• InChIKey: LXBXFIDVOFAYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}furan-2-yl)methyl]-4-methylpiperidine
• IUPAC Traditional name: 1-[(5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}furan-2-yl)methyl]-4-methylpiperidine
• Synonyms: 3,5-dimethyl-7-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7844275
• LogD (pH = 7.4): -0.025261894
• Log P: 0.64077675
• Molar Refractivity: 101.3293 cm^3
• Polarizability: 37.66981 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.47
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 3