1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 787446
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4OS/c22-17(16-14-5-1-6-15(14)18-19-16)21-8-3-7-20(9-10-21)12-13-4-2-11-23-13/h2,4,11H,1,3,5-10,12H2,(H,18,19)
• InChIKey: MINKGVPXQVDVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.123739116
• LogD (pH = 7.4): 1.8206403
• Log P: 2.2774856
• Molar Refractivity: 93.5759 cm^3
• Polarizability: 34.7256 Å^3
• Polar Surface Area: 52.23 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: 0.91
• LOG S: -2.39
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3