3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 508237
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: n1(c(nc(n1)C1CC1)Cn1nnc2c(c1=O)cccc2)c1ncccc1C
• Canonical SMILES: O=c1n(nnc2c1cccc2)Cc1nc(nn1c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H17N7O/c1-12-5-4-10-20-18(12)26-16(21-17(23-26)13-8-9-13)11-25-19(27)14-6-2-3-7-15(14)22-24-25/h2-7,10,13H,8-9,11H2,1H3
• InChIKey: ULEADBJYGMTTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-{[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazin-4-one
• Synonyms: 3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3-benzotriazin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.393553
• LogD (pH = 7.4): 4.393701
• Log P: 4.393703
• Molar Refractivity: 104.7746 cm^3
• Polarizability: 36.669884 Å^3
• Polar Surface Area: 88.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.98
• LOG S: -3.51
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 4