3-(1H-pyrazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

• ChemBase ID: 621112
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H22N4OS/c1-14(20-23-17-8-2-3-9-18(17)26-20)22-19(25)16-7-4-6-15(12-16)13-24-11-5-10-21-24/h4-7,10-12,14H,2-3,8-9,13H2,1H3,(H,22,25)
• InChIKey: XBZWYLXEFVINSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7360525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6832235
• LogD (pH = 7.4): 3.6836956
• Log P: 3.6837015
• Molar Refractivity: 114.1875 cm^3
• Polarizability: 38.852608 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.38
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5