3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]pyrazine-2-carbonitrile

• ChemBase ID: 860665
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1c(C#N)nccn1)C
• Canonical SMILES: N#Cc1nccnc1N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H16N6/c1-20(14-12(8-15)16-6-7-17-14)9-13-10-4-2-3-5-11(10)18-19-13/h6-7H,2-5,9H2,1H3,(H,18,19)
• InChIKey: OCJMMBJINGTUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]pyrazine-2-carbonitrile
• Synonyms: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.52

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.421282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8087136
• LogD (pH = 7.4): 1.8088243
• Log P: 1.8088257
• Molar Refractivity: 77.1274 cm^3
• Polarizability: 28.09037 Å^3
• Polar Surface Area: 81.49 Å^2