3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide

• ChemBase ID: 694660
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(ncc(c1)CNCCC(=O)Nc1cnccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccnc1)CCNCc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-12(2)20-11-13(9-18-20)8-17-7-5-15(21)19-14-4-3-6-16-10-14/h3-4,6,9-12,17H,5,7-8H2,1-2H3,(H,19,21)
• InChIKey: PRMJITKDILPTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{[(1-isopropylpyrazol-4-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• Synonyms: 3-{[(1-isopropyl-1H-pyrazol-4-yl)methyl]amino}-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1791472
• LogD (pH = 7.4): -0.4823821
• Log P: 0.6644632
• Molar Refractivity: 94.2812 cm^3
• Polarizability: 31.362904 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.23
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7