N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase ID: 698641
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(cc(sc1)C(C)C)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1csc(c1)C(C)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C14H19N3OS/c1-9(2)13-5-11(8-19-13)14(18)15-6-12-7-16-17(4)10(12)3/h5,7-9H,6H2,1-4H3,(H,15,18)
• InChIKey: GYENTNFRLZWIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-isopropylthiophene-3-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-isopropyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5571074
• LogD (pH = 7.4): 2.5573442
• Log P: 2.5573473
• Molar Refractivity: 89.8565 cm^3
• Polarizability: 29.047668 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -5.09
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3