6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 411548
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C20H29N7O2/c1-25(2)13-17-22-24-20(27(17)16-5-6-16)14-9-11-26(12-10-14)19(29)8-4-15-3-7-18(28)23-21-15/h3,7,14,16H,4-6,8-13H2,1-2H3,(H,23,28)
• InChIKey: YDNFFCWUUNKEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]-2H-pyridazin-3-one
• Synonyms: 6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8435707
• LogD (pH = 7.4): -0.86448324
• Log P: -0.8139763
• Molar Refractivity: 112.3318 cm^3
• Polarizability: 41.610252 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.07
• LOG S: -2.51
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 7