3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]urea

• ChemBase ID: 341595
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H24N6O3/c1-4-10-24-13(3)16(12(2)22-24)21-19(28)20-9-11-25-18(27)15-8-6-5-7-14(15)17(26)23-25/h5-8H,4,9-11H2,1-3H3,(H,23,26)(H2,20,21,28)
• InChIKey: KZNNJLSFSGMQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]urea
• Synonyms: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.9541 cm^3
• Polarizability: 38.569923 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.404454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.90604067
• LogD (pH = 7.4): 0.90667564
• Log P: 0.9067251

供应商提供(Chembridge)

• Polar Surface Area: 113.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.67