N-{1-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 365500
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3nc(sc3cc2)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N5O2S/c1-12(25)21-18-5-8-20-24(18)15-6-9-23(10-7-15)19(26)14-3-4-17-16(11-14)22-13(2)27-17/h3-5,8,11,15H,6-7,9-10H2,1-2H3,(H,21,25)
• InChIKey: OIVJHTFRSFRCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: N-{2-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• Synonyms: N-(1-{1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0990249
• LogD (pH = 7.4): 1.0992695
• Log P: 1.0992728
• Molar Refractivity: 114.9819 cm^3
• Polarizability: 39.9944 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -5.88
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3