4-{5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-oxazepane

• ChemBase ID: 609720
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: N1(C(=O)c2n[nH]cc2)C(c2sc(C(=O)N3CCCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cc[nH]n1)N1CCOCCC1
• InChI: InChI=1S/C18H22N4O3S/c23-17(13-6-7-19-20-13)22-9-1-3-14(22)15-4-5-16(26-15)18(24)21-8-2-11-25-12-10-21/h4-7,14H,1-3,8-12H2,(H,19,20)
• InChIKey: HSWXZIWXCOSBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-oxazepane
• Synonyms: 4-({5-[1-(1H-pyrazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3360736
• LogD (pH = 7.4): 1.3355093
• Log P: 1.3360827
• Molar Refractivity: 99.5547 cm^3
• Polarizability: 36.97948 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3