2-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase ID: 830127
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1c(ccn1CCC1N(CCC1)C)c1cc(c2nccnc2)ccc1
• Canonical SMILES: CN1CCCC1CCn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C20H23N5/c1-24-11-3-6-18(24)7-12-25-13-8-19(23-25)16-4-2-5-17(14-16)20-15-21-9-10-22-20/h2,4-5,8-10,13-15,18H,3,6-7,11-12H2,1H3
• InChIKey: QJUXLNTZRZUOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC Traditional name: 2-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazol-3-yl}phenyl)pyrazine
• Synonyms: 2-(3-{1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.87149394
• LogD (pH = 7.4): 0.13397416
• Log P: 2.5760813
• Molar Refractivity: 110.2717 cm^3
• Polarizability: 40.959328 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.21
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5