3-(2H-1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 461898
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-13-9-14(2)22(20-13)16-7-8-21(11-16)19(23)6-4-15-3-5-17-18(10-15)25-12-24-17/h3,5,9-10,16H,4,6-8,11-12H2,1-2H3
• InChIKey: VWXVOYKUXBJBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 1-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8251512
• LogD (pH = 7.4): 1.827885
• Log P: 1.8279201
• Molar Refractivity: 104.6493 cm^3
• Polarizability: 36.100628 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.06
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4