1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 859520
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1c2OCOc2ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc2c1OCO2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H22N4O3/c27-22(24-17-6-2-7-18(13-17)26-12-4-10-23-26)19-8-3-11-25(19)14-16-5-1-9-20-21(16)29-15-28-20/h1-2,4-7,9-10,12-13,19H,3,8,11,14-15H2,(H,24,27)
• InChIKey: JADIZHDEALSKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6841431
• LogD (pH = 7.4): 3.0196266
• Log P: 3.1537335
• Molar Refractivity: 110.3775 cm^3
• Polarizability: 42.502224 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -3.95
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5