3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 409003
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(c3nnc(cc3)OC)cccc2C1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O3/c1-14-11-15(2)27(26-14)10-9-20(28)23-13-17-12-16-5-4-6-18(22(16)30-17)19-7-8-21(29-3)25-24-19/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,28)
• InChIKey: DWJSYUAMTYVOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044488
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8768588
• LogD (pH = 7.4): 1.8798532
• Log P: 1.8798916
• Molar Refractivity: 124.9848 cm^3
• Polarizability: 44.149086 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.34
• LOG S: -5.82
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6