2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase ID: 496782
• Molecular Formular: C24H22N6O
• Molecular Mass: 410.47108
• Monoisotopic Mass: 410.18550935
• SMILES: n1n(ccc1c1cc(c2nc(C(=O)N3CCCC3)cnc2)ccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cncc(n1)c1cccc(c1)c1ccn(n1)Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C24H22N6O/c31-24(29-10-1-2-11-29)23-16-26-15-22(27-23)20-7-3-6-19(13-20)21-8-12-30(28-21)17-18-5-4-9-25-14-18/h3-9,12-16H,1-2,10-11,17H2
• InChIKey: LEXCZINKPJWQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}-6-(pyrrolidine-1-carbonyl)pyrazine
• Synonyms: 2-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-6-(1-pyrrolidinylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4854379
• LogD (pH = 7.4): 2.6261299
• Log P: 2.6283534
• Molar Refractivity: 128.6725 cm^3
• Polarizability: 47.21036 Å^3
• Polar Surface Area: 76.8 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: 1.77
• LOG S: -2.4
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5