(2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 847974
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N4O3/c1-21-10-13(11-22-6-2-3-14(22)18(19)23)17(20-21)12-4-5-15-16(9-12)25-8-7-24-15/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H2,19,23)/t14-/m0/s1
• InChIKey: NQPVWKMHTKTWNN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.634124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7813164
• LogD (pH = 7.4): 0.8420446
• Log P: 1.1775053
• Molar Refractivity: 104.4188 cm^3
• Polarizability: 37.201694 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -2.27
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4