N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 459699
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H21N3O3S/c1-12-4-7-19(27-12)15-11-16(23-22-15)20(24)21-13(2)14-5-6-17-18(10-14)26-9-3-8-25-17/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KDHFWVMMJAUZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4418292
• LogD (pH = 7.4): 3.4311366
• Log P: 3.4419723
• Molar Refractivity: 105.1626 cm^3
• Polarizability: 40.77925 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.66
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4