2-(1H-indazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 669207
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(ncc2c1cccc2)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O2/c1-23-19(27)8-16(11-21-23)24-7-6-14(12-24)9-20-18(26)13-25-17-5-3-2-4-15(17)10-22-25/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,20,26)
• InChIKey: KKISBMVYSQUOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(indazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(1H-indazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18876003
• LogD (pH = 7.4): -0.18874776
• Log P: -0.1887476
• Molar Refractivity: 114.2256 cm^3
• Polarizability: 39.320248 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.43
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5