3-methyl-N-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 839798
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC1CN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H26N6O/c1-12-8-15(22-21-12)17(24)18-6-5-14-4-3-7-23(9-14)10-16-13(2)19-11-20-16/h8,11,14H,3-7,9-10H2,1-2H3,(H,18,24)(H,19,20)(H,21,22)
• InChIKey: YWQMLGWHCVRWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-(2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.894777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.981526
• LogD (pH = 7.4): -1.1361623
• Log P: -0.177991
• Molar Refractivity: 95.096 cm^3
• Polarizability: 35.451424 Å^3
• Polar Surface Area: 89.7 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: -0.37
• LOG S: -2.6
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6