N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase ID: 671995
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1ccc(CN2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C21H28N4O/c1-15-5-4-12-25(13-15)14-16-8-10-17(11-9-16)21(26)22-20-18-6-3-7-19(18)23-24(20)2/h8-11,15H,3-7,12-14H2,1-2H3,(H,22,26)
• InChIKey: OCGUHRVIVXWSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• Synonyms: 4-[(3-methylpiperidin-1-yl)methyl]-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33497044
• LogD (pH = 7.4): 1.8303901
• Log P: 3.6206188
• Molar Refractivity: 117.3619 cm^3
• Polarizability: 39.82974 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.56
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4