3-methoxy-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-carboxamide

• ChemBase ID: 405443
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1cc(sc1C(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C14H18N4O2S/c1-9-5-12(20-2)13(21-9)14(19)16-7-10-6-11-8-15-3-4-18(11)17-10/h5-6,15H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: FORMOUQOQJXVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-carboxamide
• IUPAC Traditional name: 3-methoxy-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-carboxamide
• Synonyms: 3-methoxy-5-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1056608
• LogD (pH = 7.4): 0.5626625
• Log P: 0.9892632
• Molar Refractivity: 92.5928 cm^3
• Polarizability: 30.641985 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.88
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4