2-(furan-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azepane

• ChemBase ID: 853858
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H21N3O2S/c1-13-8-9-18(25-13)14-12-15(21-20-14)19(23)22-10-4-2-3-6-16(22)17-7-5-11-24-17/h5,7-9,11-12,16H,2-4,6,10H2,1H3,(H,20,21)
• InChIKey: PIKSOCDGFNIXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]azepane
• Synonyms: 2-(2-furyl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.090776
• LogD (pH = 7.4): 4.0792727
• Log P: 4.0909295
• Molar Refractivity: 98.6218 cm^3
• Polarizability: 38.12983 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.21
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3