2-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 426796
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)c1c(C(=O)N2CCCCC2)nccn1
• Canonical SMILES: Cc1nn(c(n1)c1nccnc1C(=O)N1CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N6O3/c1-13-23-19(26(24-13)14-5-6-15-16(11-14)29-12-28-15)17-18(22-8-7-21-17)20(27)25-9-3-2-4-10-25/h5-8,11H,2-4,9-10,12H2,1H3
• InChIKey: ZISCVBOHIJEYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-3-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9260242
• LogD (pH = 7.4): 1.9260246
• Log P: 1.9260246
• Molar Refractivity: 115.0427 cm^3
• Polarizability: 40.587532 Å^3
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.52
• LOG S: -3.35
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 3