N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 415912
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c12nc(sc1CCCC2NC(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H18N4OS/c1-12-20-17-15(7-3-8-16(17)24-12)21-18(23)13-5-2-6-14(11-13)22-10-4-9-19-22/h2,4-6,9-11,15H,3,7-8H2,1H3,(H,21,23)
• InChIKey: JRMYQUOBRMXGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9918592
• LogD (pH = 7.4): 2.99457
• Log P: 2.9946048
• Molar Refractivity: 94.3293 cm^3
• Polarizability: 35.922462 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3