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

• ChemBase ID: 777475
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: n1[nH]c2c(c1CNC(=O)CC1C(=O)NCCN1CCC(C)C)CCCCC2
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)8-10-25-11-9-21-20(27)18(25)12-19(26)22-13-17-15-6-4-3-5-7-16(15)23-24-17/h14,18H,3-13H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: NTZKCYCLAZYZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.25459766
• LogD (pH = 7.4): 1.3386728
• Log P: 1.6390107
• Molar Refractivity: 106.3855 cm^3
• Polarizability: 40.779438 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.76
• LOG S: -3.44
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7