N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 536531
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H29N5O2/c1-25-11-8-20(9-12-25)28-19-5-2-16(3-6-19)23-21(27)7-4-17-14-18-15-22-10-13-26(18)24-17/h2-3,5-6,14,20,22H,4,7-13,15H2,1H3,(H,23,27)
• InChIKey: ZZHKYFPKZBCUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-{4-[(1-methyl-4-piperidinyl)oxy]phenyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0859456
• LogD (pH = 7.4): -0.6771556
• Log P: 0.9676006
• Molar Refractivity: 121.7943 cm^3
• Polarizability: 42.211853 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.65
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6