N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}benzamide

• ChemBase ID: 338686
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(nn(c(c1)C)CC)NC(=O)c1ccc(CN2CCN(CC2)C(C)C)cc1
• Canonical SMILES: CCn1nc(cc1C)NC(=O)c1ccc(cc1)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-26-17(4)14-20(23-26)22-21(27)19-8-6-18(7-9-19)15-24-10-12-25(13-11-24)16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,22,23,27)
• InChIKey: XZBXPLASOSXOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(1-ethyl-5-methylpyrazol-3-yl)-4-[(4-isopropylpiperazin-1-yl)methyl]benzamide
• Synonyms: N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-4-[(4-isopropylpiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18707576
• LogD (pH = 7.4): 1.8961701
• Log P: 3.2057168
• Molar Refractivity: 124.4669 cm^3
• Polarizability: 42.166985 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.45
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6