N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 745557
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C21H33N5O2/c1-15(2)9-11-26-12-10-22-21(28)19(26)13-20(27)25(3)14-18-16-7-5-4-6-8-17(16)23-24-18/h9,19H,4-8,10-14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: OZZHWMDZBIZNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57720435
• LogD (pH = 7.4): 1.5620517
• Log P: 1.6130147
• Molar Refractivity: 111.9782 cm^3
• Polarizability: 42.37443 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.45
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6