5-(oxolan-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}thiophene-2-carboxamide

• ChemBase ID: 414799
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: s1c(C(=O)NCC2(CC2)Cn2nccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H21N3O2S/c21-16(15-5-4-14(23-15)13-3-1-10-22-13)18-11-17(6-7-17)12-20-9-2-8-19-20/h2,4-5,8-9,13H,1,3,6-7,10-12H2,(H,18,21)
• InChIKey: OCOAUGMYIGBRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}thiophene-2-carboxamide
• Synonyms: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8809395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2315795
• LogD (pH = 7.4): 2.2317123
• Log P: 2.2317142
• Molar Refractivity: 100.3003 cm^3
• Polarizability: 34.073345 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.71
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6