4-(1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

• ChemBase ID: 753878
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1[nH]cc(c1)CCCC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)CCCC2)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N3O/c1-14(17-10-9-16-6-2-3-7-18(16)11-17)22-19(23)8-4-5-15-12-20-21-13-15/h9-14H,2-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: POBLVMLODBVGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
• Synonyms: 4-(1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8142076
• LogD (pH = 7.4): 3.8143494
• Log P: 3.8143513
• Molar Refractivity: 93.4875 cm^3
• Polarizability: 35.46704 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.5
• LOG S: -4.46
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6