4-(hydroxymethyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]azepan-4-ol

• ChemBase ID: 706577
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H19N3O3S/c19-10-15(21)4-2-6-18(7-5-15)14(20)11-9-16-17-13(11)12-3-1-8-22-12/h1,3,8-9,19,21H,2,4-7,10H2,(H,16,17)
• InChIKey: CIOBRIPSQQANLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.10454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.454622
• LogD (pH = 7.4): 0.44630685
• Log P: 0.45473492
• Molar Refractivity: 84.8221 cm^3
• Polarizability: 33.025795 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.57
• LOG S: -2.37
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3