2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 652897
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(nc2c(s1)CCCC2)c1n(ccn1)CCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=c1n(ncc2c1cccc2)CCn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H19N5OS/c26-20-15-6-2-1-5-14(15)13-22-25(20)12-11-24-10-9-21-18(24)19-23-16-7-3-4-8-17(16)27-19/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2
• InChIKey: KPMKJLROMMYDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]ethyl}phthalazin-1-one
• Synonyms: 2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5959191
• LogD (pH = 7.4): 3.639617
• Log P: 3.6402094
• Molar Refractivity: 126.2866 cm^3
• Polarizability: 38.95948 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -6.11
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 4