N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 597642
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3sccc3)CCNC1=O)CCCCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H27N5O2S/c26-19(22-12-17-15-6-2-1-3-7-16(15)23-24-17)11-18-20(27)21-8-9-25(18)13-14-5-4-10-28-14/h4-5,10,18H,1-3,6-9,11-13H2,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: FSEWRFDZADKSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5645075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6812296
• LogD (pH = 7.4): 1.6204612
• Log P: 1.6654471
• Molar Refractivity: 109.4658 cm^3
• Polarizability: 41.682617 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.7
• LOG S: -2.44
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6