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

• ChemBase ID: 376003
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3S/c1-15-2-4-18(30-15)13-25-10-7-17(8-11-25)26-21(6-9-23-26)24-22(27)16-3-5-19-20(12-16)29-14-28-19/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: UKJXDIPOMCHQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40984395
• LogD (pH = 7.4): 2.0746655
• Log P: 3.5155365
• Molar Refractivity: 127.525 cm^3
• Polarizability: 44.00812 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -4.96
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5