1,3,5-trimethyl-N-(1-phenylcyclopropyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 527192
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1(C(=O)NC2(CC2)c2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: O=C(c1c(C)nn(c1C)C)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-11-14(12(2)19(3)18-11)15(20)17-16(9-10-16)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,17,20)
• InChIKey: NMRHTTDNBIGSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-N-(1-phenylcyclopropyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1,3,5-trimethyl-N-(1-phenylcyclopropyl)pyrazole-4-carboxamide
• Synonyms: 1,3,5-trimethyl-N-(1-phenylcyclopropyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9196693
• LogD (pH = 7.4): 1.9201539
• Log P: 1.92016
• Molar Refractivity: 90.3911 cm^3
• Polarizability: 29.64513 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -4.53
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3