N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

• ChemBase ID: 679174
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O/c1-21(18(22)11-4-6-14-12-19-20-13-14)17-10-5-8-15-7-2-3-9-16(15)17/h2-3,7,9,12-13,17H,4-6,8,10-11H2,1H3,(H,19,20)
• InChIKey: OTDFPWOBUPUSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• IUPAC Traditional name: N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• Synonyms: N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1578472
• LogD (pH = 7.4): 3.157989
• Log P: 3.157991
• Molar Refractivity: 88.665 cm^3
• Polarizability: 33.703056 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.73
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5