1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine

• ChemBase ID: 615054
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCNC(C1)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O/c1-14-20(15(2)25(3)23-14)17-12-19(26(4)24-17)21(28)27-11-10-22-18(13-27)16-8-6-5-7-9-16/h5-9,12,18,22H,10-11,13H2,1-4H3
• InChIKey: DZSMXIYYHOUEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine
• IUPAC Traditional name: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-3-phenylpiperazine
• Synonyms: 1,1',3',5'-tetramethyl-5-[(3-phenylpiperazin-1-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.047955196
• LogD (pH = 7.4): 1.4429251
• Log P: 1.6592785
• Molar Refractivity: 132.1577 cm^3
• Polarizability: 42.54627 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.44
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3