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

• ChemBase ID: 673502
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)16-9-15(21-26-16)18(25)19-10-13-4-6-23(7-5-13)14-8-17(24)22(3)20-11-14/h8-9,11-13H,4-7,10H2,1-3H3,(H,19,25)
• InChIKey: NZWSSXXPTFFZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78457725
• LogD (pH = 7.4): 0.7845744
• Log P: 0.78457826
• Molar Refractivity: 100.0812 cm^3
• Polarizability: 36.30331 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.1
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5