4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 842632
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)17-10-18(22(3)21-17)20-19(25)15-6-4-14(5-7-15)11-23-9-8-16(24)12-23/h4-7,10,13,16,24H,8-9,11-12H2,1-3H3,(H,20,25)/t16-/m0/s1
• InChIKey: TUDOWKLJTCXTIJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-isopropyl-2-methylpyrazol-3-yl)benzamide
• Synonyms: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7033734
• LogD (pH = 7.4): 1.0514044
• Log P: 2.1566706
• Molar Refractivity: 110.9427 cm^3
• Polarizability: 37.57171 Å^3
• Polar Surface Area: 70.39 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: 1.58
• LOG S: -3.05
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5