3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine

• ChemBase ID: 500028
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C20H28N6O2/c1-28-17-6-4-15(5-7-17)24-9-11-25(12-10-24)16-3-2-8-26(14-16)20(27)18-13-19(21)23-22-18/h4-7,13,16H,2-3,8-12,14H2,1H3,(H3,21,22,23)
• InChIKey: JREFQMKLQOGNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2H-pyrazol-3-amine
• Synonyms: 3-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.660998
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6139944
• LogD (pH = 7.4): 0.9823332
• Log P: 1.2864152
• Molar Refractivity: 110.441 cm^3
• Polarizability: 41.022243 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -3.14
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4