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

• ChemBase ID: 840203
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC1CN(Cc2n(ccn2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H26N6O/c1-13-10-15(21-20-13)17(24)19-6-5-14-4-3-8-23(11-14)12-16-18-7-9-22(16)2/h7,9-10,14H,3-6,8,11-12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: HOACREUAMNZRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7649767
• LogD (pH = 7.4): -0.18813671
• Log P: 0.23793861
• Molar Refractivity: 94.8507 cm^3
• Polarizability: 35.447273 Å^3
• Polar Surface Area: 78.84 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: -0.09
• LOG S: -2.84
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6