N-[3-(4-methylpiperazin-1-yl)propyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 371244
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c2cc(C(=O)NCCCN3CCN(CC3)C)ccc2)c[nH]nc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H25N5O/c1-22-8-10-23(11-9-22)7-3-6-19-18(24)16-5-2-4-15(12-16)17-13-20-21-14-17/h2,4-5,12-14H,3,6-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: LBUMMXVRVQQFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[3-(4-methylpiperazin-1-yl)propyl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9449226
• LogD (pH = 7.4): -0.19112471
• Log P: 0.9246954
• Molar Refractivity: 97.7913 cm^3
• Polarizability: 37.98865 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.12
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6