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

• ChemBase ID: 582716
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C16H19N3O3S/c1-9-7-17-19(10(2)11-3-4-11)15(9)18-16(20)14-13-12(8-23-14)21-5-6-22-13/h7-8,10-11H,3-6H2,1-2H3,(H,18,20)
• InChIKey: MWANSCBIIDNOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.077181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.718811
• LogD (pH = 7.4): 2.7187817
• Log P: 2.7188692
• Molar Refractivity: 98.9975 cm^3
• Polarizability: 32.956318 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.35
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4