4-(1H-pyrazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase ID: 461513
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H24N4OS/c22-17(6-1-4-15-12-18-19-13-15)21-8-3-7-20(9-10-21)14-16-5-2-11-23-16/h2,5,11-13H,1,3-4,6-10,14H2,(H,18,19)
• InChIKey: LMGOHTDVZXMFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• Synonyms: 1-[4-(1H-pyrazol-4-yl)butanoyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4640847
• LogD (pH = 7.4): 1.2985318
• Log P: 1.9891587
• Molar Refractivity: 94.2886 cm^3
• Polarizability: 35.805237 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.24
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6