1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 353137
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c12n(nc(c1)CN1CCC(CC1)C)CCN(C2)C(=O)CCCn1ncnc1
• Canonical SMILES: CC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H29N7O/c1-16-4-7-23(8-5-16)12-17-11-18-13-24(9-10-26(18)22-17)19(27)3-2-6-25-15-20-14-21-25/h11,14-16H,2-10,12-13H2,1H3
• InChIKey: WAHLWIQKZSNPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 2-[(4-methyl-1-piperidinyl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6654181
• LogD (pH = 7.4): 0.008543743
• Log P: 0.41971624
• Molar Refractivity: 127.4257 cm^3
• Polarizability: 39.724342 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.26
• LOG S: -3.0
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6