2,3,5-trimethyl-6-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine

• ChemBase ID: 783027
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(c(nc1C)C)C)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1nc(C)c(nc1C)C)c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-5-19(18-9-7-6-8-10-18)23-20-13-28(12-11-21(20)26-27-23)14-22-17(4)24-15(2)16(3)25-22/h6-10,19H,5,11-14H2,1-4H3,(H,26,27)
• InChIKey: QSDKWUGZOOCNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-6-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• IUPAC Traditional name: 2,3,5-trimethyl-6-{[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazine
• Synonyms: 3-(1-phenylpropyl)-5-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.513011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2109591
• LogD (pH = 7.4): 2.5374303
• Log P: 2.6679904
• Molar Refractivity: 113.6256 cm^3
• Polarizability: 43.36181 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -4.21
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5