2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 855079
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=c1n(ncn2c1ccc2)Cc1nccn1C1CC1
• InChI: InChI=1S/C13H13N5O/c19-13-11-2-1-6-16(11)9-15-18(13)8-12-14-5-7-17(12)10-3-4-10/h1-2,5-7,9-10H,3-4,8H2
• InChIKey: XIXSNPVOBXNMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[(1-cyclopropylimidazol-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6404717
• LogD (pH = 7.4): 0.1774851
• Log P: 0.29800177
• Molar Refractivity: 69.2042 cm^3
• Polarizability: 25.704222 Å^3
• Polar Surface Area: 55.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.21
• LOG S: -2.19
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 3