N,N-dimethyl-2-[4-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase ID: 651970
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n12nc(n3ncc(c3)C3=CCN(CC(=O)N(C)C)CC3)ccc1nnc2C
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C18H22N8O/c1-13-20-21-16-4-5-17(22-26(13)16)25-11-15(10-19-25)14-6-8-24(9-7-14)12-18(27)23(2)3/h4-6,10-11H,7-9,12H2,1-3H3
• InChIKey: DFHBOAJOVIOHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[4-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[4-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• Synonyms: N,N-dimethyl-2-[4-[1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4126964
• LogD (pH = 7.4): -0.12544669
• Log P: -0.008571284
• Molar Refractivity: 116.2176 cm^3
• Polarizability: 38.12112 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.97
• LOG S: -2.7
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4