N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase ID: 563084
• Molecular Formular: C24H32N6O
• Molecular Mass: 420.55048
• Monoisotopic Mass: 420.26375967
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)Cc3ccccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C24H32N6O/c1-4-29-19(3)22(18(2)27-29)17-28-14-11-21(12-15-28)30-23(10-13-25-30)26-24(31)16-20-8-6-5-7-9-20/h5-10,13,21H,4,11-12,14-17H2,1-3H3,(H,26,31)
• InChIKey: VUIFVYVOJCZBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32974106
• LogD (pH = 7.4): 1.4392697
• Log P: 2.4293258
• Molar Refractivity: 147.2565 cm^3
• Polarizability: 46.902874 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -6.24
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6