N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 579065
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(scc1CCNC(=O)c1ccc(c2n[nH]cc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20N4OS/c1-12(2)18-21-15(11-24-18)7-9-19-17(23)14-5-3-13(4-6-14)16-8-10-20-22-16/h3-6,8,10-12H,7,9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: IZONYJZAIMRHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4518251
• LogD (pH = 7.4): 3.4531424
• Log P: 3.4531593
• Molar Refractivity: 96.125 cm^3
• Polarizability: 37.40565 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.84
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6