5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 827109
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C17H19N5O2/c1-24-14-5-2-4-12(8-14)15-6-3-7-21(15)10-13-9-16(23)22-17(20-13)18-11-19-22/h2,4-5,8-9,11,15H,3,6-7,10H2,1H3,(H,18,19,20)
• InChIKey: DNXBAGOBKMJLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.420703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07109637
• LogD (pH = 7.4): 1.5613567
• Log P: 1.9102815
• Molar Refractivity: 93.5976 cm^3
• Polarizability: 34.127556 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.2
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4