1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 370522
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1n2c(cc1CN1CC(C(=O)c3sccc3)CCC1)CNCC2
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(16-4-2-8-23-16)13-3-1-6-20(11-13)12-14-9-15-10-18-5-7-21(15)19-14/h2,4,8-9,13,18H,1,3,5-7,10-12H2
• InChIKey: UWUBLELKBCNIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: [1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinyl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2737015
• LogD (pH = 7.4): 1.2215239
• Log P: 1.6269381
• Molar Refractivity: 103.0733 cm^3
• Polarizability: 35.379765 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -0.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4