1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 718704
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)Cn2ncnc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cn1cncn1)OC
• InChI: InChI=1S/C16H20N4O3/c1-22-13-3-4-15(23-2)14(7-13)12-5-6-19(8-12)16(21)9-20-11-17-10-18-20/h3-4,7,10-12H,5-6,8-9H2,1-2H3
• InChIKey: MQSMPZBOBVMVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42200616
• LogD (pH = 7.4): 0.42220822
• Log P: 0.42221078
• Molar Refractivity: 96.8697 cm^3
• Polarizability: 32.44619 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.11
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5