N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide

• ChemBase ID: 483579
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(c([nH]nc1C)C)CCN1CC(=CCC1)C(N(C(=O)C)C)CC
• Canonical SMILES: CCC(N(C(=O)C)C)C1=CCCN(C1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N4O/c1-6-18(21(5)15(4)23)16-8-7-10-22(12-16)11-9-17-13(2)19-20-14(17)3/h8,18H,6-7,9-12H2,1-5H3,(H,19,20)
• InChIKey: DKPYSFGFHHQMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide
• IUPAC Traditional name: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}propyl)-N-methylacetamide
• Synonyms: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6872225
• LogD (pH = 7.4): 0.027372468
• Log P: 1.3200996
• Molar Refractivity: 96.8864 cm^3
• Polarizability: 36.286537 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -2.09
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6