1-methyl-3-propyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 467141
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-9-16-14-17(22(2)21-16)18(24)20-19(10-5-4-6-11-19)15-23-12-7-8-13-23/h14H,3-13,15H2,1-2H3,(H,20,24)
• InChIKey: HCXSOKSYYWDINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-propyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-3-carboxamide
• Synonyms: 1-methyl-3-propyl-N-[1-(1-pyrrolidinylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.641179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46853384
• LogD (pH = 7.4): 1.0227306
• Log P: 2.8193793
• Molar Refractivity: 109.0973 cm^3
• Polarizability: 37.506626 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.91
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6