3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 489641
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C14H24N6O/c1-18-4-2-11(3-5-18)19-6-8-20(9-7-19)14(21)12-10-13(15)17-16-12/h10-11H,2-9H2,1H3,(H3,15,16,17)
• InChIKey: JXCJKGYKGQOSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.668072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.646334
• LogD (pH = 7.4): -2.6162574
• Log P: -1.0399175
• Molar Refractivity: 83.7001 cm^3
• Polarizability: 31.142143 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.46
• LOG S: -1.4
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 2