1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 374637
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1=NN(C(=O)CC1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1=NN(C(=O)CC1)C)nn2C)C
• InChI: InChI=1S/C17H21N5O3/c1-10(2)25-13-7-5-6-12-15(13)16(20-21(12)3)18-17(24)11-8-9-14(23)22(4)19-11/h5-7,10H,8-9H2,1-4H3,(H,18,20,24)
• InChIKey: GKWCQOBCPKVBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(4-isopropoxy-1-methylindazol-3-yl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.887674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8521754
• LogD (pH = 7.4): 1.8520454
• Log P: 1.8521796
• Molar Refractivity: 105.5115 cm^3
• Polarizability: 36.07418 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.06
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 4