N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 861398
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-22-10-12-23(13-11-22)9-5-8-19-18(24)16-14-20-21-17(16)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: CKIXVZQIUIQFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.952685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5392002
• LogD (pH = 7.4): 0.21801536
• Log P: 1.1642756
• Molar Refractivity: 97.4193 cm^3
• Polarizability: 37.996964 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: 0.69
• LOG S: -2.18
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6