N-{1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide

• ChemBase ID: 452067
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1cscc1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H26N4O2S/c1-21(2)16-4-3-14(18(21)9-16)5-7-22-19(26)12-25-11-17(10-23-25)24-20(27)15-6-8-28-13-15/h3,6,8,10-11,13,16,18H,4-5,7,9,12H2,1-2H3,(H,22,26)(H,24,27)/t16-,18-/m0/s1
• InChIKey: WKNWKXIHLBLIJG-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]pyrazol-4-yl}thiophene-3-carboxamide
• Synonyms: N-{1-[2-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.233034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4962611
• LogD (pH = 7.4): 2.496277
• Log P: 2.496278
• Molar Refractivity: 123.3949 cm^3
• Polarizability: 41.881416 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -5.71
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7