2-methyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 853701
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(sc(cc1)CN1CCC(=O)NCC1C)c1n[nH]cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C14H18N4OS/c1-10-8-15-14(19)5-7-18(10)9-11-2-3-13(20-11)12-4-6-16-17-12/h2-4,6,10H,5,7-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: UCFAMGCBHFZRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 2-methyl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3165783
• LogD (pH = 7.4): 0.43871436
• Log P: 1.5382693
• Molar Refractivity: 79.679 cm^3
• Polarizability: 31.646765 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -1.69
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3