N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 771414
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c22-18(17-16-15(12-25-17)23-6-7-24-16)19-8-14-9-20-21(11-14)10-13-4-2-1-3-5-13/h1-5,9,11-12H,6-8,10H2,(H,19,22)
• InChIKey: HQEFYLYNNFEBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3503144
• LogD (pH = 7.4): 2.3503811
• Log P: 2.3503823
• Molar Refractivity: 106.009 cm^3
• Polarizability: 35.763264 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.19
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5