2-methoxy-3-{3-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase ID: 508140
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1n(ccc1c1cc(c2c(nccn2)OC)ccc1)CC1OCCCC1
• Canonical SMILES: COc1nccnc1c1cccc(c1)c1ccn(n1)CC1CCCCO1
• InChI: InChI=1S/C20H22N4O2/c1-25-20-19(21-9-10-22-20)16-6-4-5-15(13-16)18-8-11-24(23-18)14-17-7-2-3-12-26-17/h4-6,8-11,13,17H,2-3,7,12,14H2,1H3
• InChIKey: UHMCCENUMJSOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-{3-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC Traditional name: 2-methoxy-3-{3-[1-(oxan-2-ylmethyl)pyrazol-3-yl]phenyl}pyrazine
• Synonyms: 2-methoxy-3-{3-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3317485
• LogD (pH = 7.4): 3.331855
• Log P: 3.3318563
• Molar Refractivity: 109.8084 cm^3
• Polarizability: 40.730827 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -4.45
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5