N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(furan-2-amido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 613616
• Molecular Formular: C20H21N5O4S
• Molecular Mass: 427.47684
• Monoisotopic Mass: 427.13142518
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCCn1nc(cc1C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H21N5O4S/c1-11-8-12(2)25(24-11)6-5-21-18(27)13-9-14-17(15(26)10-13)30-20(22-14)23-19(28)16-4-3-7-29-16/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,21,27)(H,22,23,28)
• InChIKey: UJUBXPLYPZYAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(furan-2-amido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-(furan-2-amido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(2-furoylamino)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.97963154
• LogD (pH = 7.4): 0.9799515
• Log P: 0.9826447
• Molar Refractivity: 121.9855 cm^3
• Polarizability: 41.113647 Å^3
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.64
• LOG S: -4.76
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 6