dimethyl({4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 606658
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nnc(c3c2cccc3)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C20H27N7/c1-14-16-9-5-6-10-17(16)20(24-21-14)27-11-7-8-15(12-27)19-23-22-18(26(19)4)13-25(2)3/h5-6,9-10,15H,7-8,11-13H2,1-4H3
• InChIKey: QLIBRSZAXUHBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13901895
• LogD (pH = 7.4): 1.2475545
• Log P: 1.3071437
• Molar Refractivity: 111.5685 cm^3
• Polarizability: 41.69898 Å^3
• Polar Surface Area: 62.97 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: 1.35
• LOG S: -2.01
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4