2-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 637027
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(nc(cc1C)C)CC(NCCn1c(=O)c2c(c(=O)[nH]1)cccc2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H23N5O2/c1-12-10-14(3)23(20-12)11-13(2)19-8-9-22-18(25)16-7-5-4-6-15(16)17(24)21-22/h4-7,10,13,19H,8-9,11H2,1-3H3,(H,21,24)
• InChIKey: WFZORQVNFFIUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-(2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}ethyl)-3H-phthalazine-1,4-dione
• Synonyms: 2-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}ethyl)-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0553088
• LogD (pH = 7.4): -0.5361588
• Log P: 0.9517255
• Molar Refractivity: 107.3883 cm^3
• Polarizability: 35.861904 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.99
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 6