3-cyclohexyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 833324
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-23-15-11-21(2)10-14(15)19-17(22)13-9-18-20-16(13)12-7-5-4-6-8-12/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,18,20)(H,19,22)/t14-,15-/m0/s1
• InChIKey: VCFUUKJXDLDAON-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11830843
• LogD (pH = 7.4): 1.5188115
• Log P: 1.8731047
• Molar Refractivity: 90.6968 cm^3
• Polarizability: 34.607628 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.19
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5