N-{1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 830282
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(s2)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H23N5OS/c26-20(14-5-6-14)23-18-7-10-21-25(18)15-8-11-24(12-9-15)13-19-22-16-3-1-2-4-17(16)27-19/h1-4,7,10,14-15H,5-6,8-9,11-13H2,(H,23,26)
• InChIKey: UUIJWVMYRJYJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44236985
• LogD (pH = 7.4): 2.095524
• Log P: 2.4725752
• Molar Refractivity: 116.9383 cm^3
• Polarizability: 41.62654 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -5.2
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5