1-(2-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 691355
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c12n(nc(c1)CN1CCC(CC1)CO)CCN(C(=O)Cc1nonc1C)C2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H26N6O3/c1-13-17(21-27-20-13)9-18(26)23-6-7-24-16(11-23)8-15(19-24)10-22-4-2-14(12-25)3-5-22/h8,14,25H,2-7,9-12H2,1H3
• InChIKey: ACSGSSCQWDXHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: [1-({5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6321213
• LogD (pH = 7.4): -1.1486319
• Log P: -0.9401922
• Molar Refractivity: 111.5586 cm^3
• Polarizability: 37.676876 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.66
• LOG S: -1.82
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5