3-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 851004
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-3-9-20-11-15(12(2)19-20)17(21)18-16-10-14(16)13-7-5-4-6-8-13/h4-8,11,14,16H,3,9-10H2,1-2H3,(H,18,21)/t14-,16+/m0/s1
• InChIKey: GXSWEKLQECNAQD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1-propylpyrazole-4-carboxamide
• Synonyms: 3-methyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4503286
• LogD (pH = 7.4): 2.450462
• Log P: 2.450464
• Molar Refractivity: 94.5784 cm^3
• Polarizability: 31.567726 Å^3
• Polar Surface Area: 46.92 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: 2.62
• LOG S: -3.5
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5