N-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 593837
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C20H21N5O3S/c26-20(14-1-2-16-17(11-14)28-13-27-16)23-18-3-6-22-25(18)15-4-8-24(9-5-15)12-19-21-7-10-29-19/h1-3,6-7,10-11,15H,4-5,8-9,12-13H2,(H,23,26)
• InChIKey: JYLAVAIWDKCRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15256125
• LogD (pH = 7.4): 1.5350889
• Log P: 1.6887536
• Molar Refractivity: 120.1142 cm^3
• Polarizability: 41.40369 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -3.75
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5