1-(5-methyl-1-propyl-1H-pyrazole-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 496021
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)NC2(c3c(CCC2)cccc3)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-11-22-13(2)15(12-20-22)17(23)21-19(18(24)25)10-6-8-14-7-4-5-9-16(14)19/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: DHOGNAMGXPRVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1-propyl-1H-pyrazole-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-(5-methyl-1-propylpyrazole-4-amido)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5201504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99481606
• LogD (pH = 7.4): -0.39764342
• Log P: 2.9737103
• Molar Refractivity: 106.2776 cm^3
• Polarizability: 35.70604 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.02
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5