3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine

• ChemBase ID: 632822
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C20H28N6O/c1-15-5-2-3-7-18(15)25-11-9-24(10-12-25)16-6-4-8-26(14-16)20(27)17-13-19(21)23-22-17/h2-3,5,7,13,16H,4,6,8-12,14H2,1H3,(H3,21,22,23)
• InChIKey: KVMHOBUKMXNZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.66102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.020216722
• LogD (pH = 7.4): 1.633727
• Log P: 1.9575078
• Molar Refractivity: 109.019 cm^3
• Polarizability: 40.25872 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -2.28
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3