4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 680400
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-14-5-6-15(2)17(11-14)18-16(12-20-21-18)13-23-7-9-24(10-8-23)19(25)22(3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,20,21)
• InChIKey: DMQLBKHUJVQIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1480734
• LogD (pH = 7.4): 2.3692899
• Log P: 2.4665656
• Molar Refractivity: 101.9261 cm^3
• Polarizability: 39.49399 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.87
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3