4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 864901
• Molecular Formular: C16H18ClF3N4O
• Molecular Mass: 374.7885296
• Monoisotopic Mass: 374.11212356
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)Cc1ccccn1)C
• InChI: InChI=1S/C16H18ClF3N4O/c1-10(2)8-24(9-11-6-4-5-7-21-11)15(25)13-12(17)14(16(18,19)20)22-23(13)3/h4-7,10H,8-9H2,1-3H3
• InChIKey: OPLIUUJCMIWQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-2-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-isobutyl-1-methyl-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3017457
• LogD (pH = 7.4): 3.3191912
• Log P: 3.3194187
• Molar Refractivity: 99.7949 cm^3
• Polarizability: 32.814423 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6