3-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 422763
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H20N4O2S/c1-11-6-7-15(24-11)13-10-14(22-21-13)18(23)19-9-8-17-20-12-4-2-3-5-16(12)25-17/h6-7,10H,2-5,8-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: YKEOWYBZRSTJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.696169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7156138
• LogD (pH = 7.4): 2.69579
• Log P: 2.7166855
• Molar Refractivity: 96.7467 cm^3
• Polarizability: 37.109898 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.35
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5