N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 722381
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N7O2/c1-25-18(27)8-15(11-22-25)26-7-4-13(12-26)10-21-19(28)17-9-16(23-24-17)14-2-5-20-6-3-14/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,21,28)(H,23,24)
• InChIKey: QGRDPYBRUKQSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(4-pyridinyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4252688
• LogD (pH = 7.4): -0.4212545
• Log P: -0.41629755
• Molar Refractivity: 106.3383 cm^3
• Polarizability: 39.83012 Å^3
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.58
• LOG S: -1.93
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5