N-(1-benzylpyrrolidin-3-yl)-3-cyclohexyl-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 608908
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N(C2CN(CC2)Cc2ccccc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25(19-12-13-26(16-19)15-17-8-4-2-5-9-17)22(27)20-14-23-24-21(20)18-10-6-3-7-11-18/h2,4-5,8-9,14,18-19H,3,6-7,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: TXJAPDWLHZFBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-cyclohexyl-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-cyclohexyl-N-methyl-1H-pyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-cyclohexyl-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.195266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8831889
• LogD (pH = 7.4): 2.6572833
• Log P: 3.511614
• Molar Refractivity: 109.6092 cm^3
• Polarizability: 41.656345 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.57
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5