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

• ChemBase ID: 499601
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-17(13(2)21(3)20-12)19-18(24)15-6-4-5-14(9-15)10-22-8-7-16(23)11-22/h4-6,9,16,23H,7-8,10-11H2,1-3H3,(H,19,24)/t16-/m0/s1
• InChIKey: QALZPCJUUAAQGD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(trimethylpyrazol-4-yl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3066452
• LogD (pH = 7.4): 0.43635142
• Log P: 1.0234188
• Molar Refractivity: 107.6377 cm^3
• Polarizability: 35.653816 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.58
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4