3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 771819
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-11(2)17-13-9-23(8-7-15(13)19-21-17)16(25)10-24-18(26)12-5-3-4-6-14(12)20-22-24/h3-6,11H,7-10H2,1-2H3,(H,19,21)
• InChIKey: VKEFVCBXZYJVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-1,2,3-benzotriazin-4-one
• Synonyms: 3-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.265304
• LogD (pH = 7.4): 2.2657845
• Log P: 2.2657907
• Molar Refractivity: 101.1684 cm^3
• Polarizability: 35.676544 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.81
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3