N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 849126
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18N4OS/c25-20(15-9-7-14(8-10-15)16-11-13-22-24-16)21-12-3-6-19-23-17-4-1-2-5-18(17)26-19/h1-2,4-5,7-11,13H,3,6,12H2,(H,21,25)(H,22,24)
• InChIKey: LNLHVWKYBQVCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8481066
• LogD (pH = 7.4): 3.8483582
• Log P: 3.8483613
• Molar Refractivity: 102.9494 cm^3
• Polarizability: 41.35242 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: 3.47
• LOG S: -4.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6