N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase ID: 459214
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1ccc(N2CCN(CC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H29N5O/c1-4-23(15-17-14-21-25(5-2)16-17)20(26)18-6-8-19(9-7-18)24-12-10-22(3)11-13-24/h6-9,14,16H,4-5,10-13,15H2,1-3H3
• InChIKey: UNCRBYNSCKUXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• Synonyms: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14960413
• LogD (pH = 7.4): 1.5725956
• Log P: 2.0923507
• Molar Refractivity: 118.4217 cm^3
• Polarizability: 39.828556 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -3.07
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6