1-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 328363
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)15-8-16(22(3)21-15)18(26)19-9-13-5-6-24(11-13)14-7-17(25)23(4)20-10-14/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,19,26)
• InChIKey: NTWMHMKENBYLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26678997
• LogD (pH = 7.4): 0.26686653
• Log P: 0.26686755
• Molar Refractivity: 112.7399 cm^3
• Polarizability: 37.015205 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: -0.58
• LOG S: -2.63
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5