4-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 466917
• Molecular Formular: C14H18ClN7O
• Molecular Mass: 335.79202
• Monoisotopic Mass: 335.12613591
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C14H18ClN7O/c1-8-7-17-9(2)13(18-8)21-3-5-22(6-4-21)14(23)11-10(15)12(16)20-19-11/h7H,3-6H2,1-2H3,(H3,16,19,20)
• InChIKey: WCTFIMLRFADAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.289293
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.014805744
• LogD (pH = 7.4): -0.014778468
• Log P: -0.014224907
• Molar Refractivity: 88.735 cm^3
• Polarizability: 32.255733 Å^3
• Polar Surface Area: 104.03 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: 0.49
• LOG S: -2.07
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 2