1-(difluoromethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 855365
• Molecular Formular: C16H17F2N3O
• Molecular Mass: 305.3224864
• Monoisotopic Mass: 305.13396862
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H17F2N3O/c1-20(15(22)13-9-10-21(19-13)16(17)18)14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,9-10,14,16H,4,6,8H2,1H3
• InChIKey: PHVUCBHGUVYYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7249727
• LogD (pH = 7.4): 3.724973
• Log P: 3.724973
• Molar Refractivity: 90.2645 cm^3
• Polarizability: 29.28948 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.48
• LOG S: -2.69
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3