N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 849783
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN(CC2OCCC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1cc(nn1C)C)CC1CCCO1
• InChI: InChI=1S/C20H28N4O2/c1-4-24(14-18-9-6-10-26-18)13-16-7-5-8-17(12-16)20(25)21-19-11-15(2)22-23(19)3/h5,7-8,11-12,18H,4,6,9-10,13-14H2,1-3H3,(H,21,25)
• InChIKey: QITXFANAWATTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.959249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23548728
• LogD (pH = 7.4): 1.5390222
• Log P: 2.4304457
• Molar Refractivity: 115.8857 cm^3
• Polarizability: 39.48574 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.92