N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 365322
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H19N5O3/c1-24-8-7-16(23-24)19(25)20-11-14-10-13-9-12(3-5-17(13)27-14)15-4-6-18(26-2)22-21-15/h3-9,14H,10-11H2,1-2H3,(H,20,25)
• InChIKey: IMWHMHGJIHFXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpyrazole-3-carboxamide
• Synonyms: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.63
• LOG S: -5.38
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7

JChem

• LogD (pH = 5.5): 1.8773836
• LogD (pH = 7.4): 1.8773971
• Log P: 1.8773973
• Molar Refractivity: 111.3438 cm^3
• Polarizability: 38.49678 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.150852
• H Acceptors: 6
• H Donor: 1