4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 827295
• Molecular Formular: C16H16ClF3N4O
• Molecular Mass: 372.7726496
• Monoisotopic Mass: 372.09647349
• SMILES: c1(c(c(n(n1)C)C(=O)NCCN1c2c(CC1)cccc2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H16ClF3N4O/c1-23-13(12(17)14(22-23)16(18,19)20)15(25)21-7-9-24-8-6-10-4-2-3-5-11(10)24/h2-5H,6-9H2,1H3,(H,21,25)
• InChIKey: FCCSYOZGLKILJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2055001
• LogD (pH = 7.4): 3.212726
• Log P: 3.21282
• Molar Refractivity: 101.0477 cm^3
• Polarizability: 32.230015 Å^3
• Polar Surface Area: 50.16 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: 2.7
• LOG S: -4.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4