N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 729102
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(NC(=O)N2CCC(CC2)OCc2cnccc2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C19H27N5O2/c1-4-17-14(2)18(23(3)22-17)21-19(25)24-10-7-16(8-11-24)26-13-15-6-5-9-20-12-15/h5-6,9,12,16H,4,7-8,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: AKRUQLAXHNQGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -1.98

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.825862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5946804
• LogD (pH = 7.4): 1.6543975
• Log P: 1.655228
• Molar Refractivity: 112.7386 cm^3
• Polarizability: 38.157455 Å^3
• Polar Surface Area: 72.28 Å^2