N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 391987
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(NC(=O)c2cc(CN3[C@H](COC)CCC3)ccc2)c(cnn1C)C
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cccc(c1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C19H26N4O2/c1-14-11-20-22(2)18(14)21-19(24)16-7-4-6-15(10-16)12-23-9-5-8-17(23)13-25-3/h4,6-7,10-11,17H,5,8-9,12-13H2,1-3H3,(H,21,24)/t17-/m0/s1
• InChIKey: JYLKOFIDRZFXOY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2,4-dimethylpyrazol-3-yl)-3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.24
• LOG S: -2.76
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.2742789
• LogD (pH = 7.4): 1.49675
• Log P: 2.455689
• Molar Refractivity: 111.5868 cm^3
• Polarizability: 37.64777 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.232908
• H Acceptors: 4
• H Donor: 1