4-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 378125
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(c2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N6O3/c1-23-14(10-25)19-21-16(23)11-6-8-24(9-7-11)18(27)15-12-4-2-3-5-13(12)17(26)22-20-15/h2-5,11,25H,6-10H2,1H3,(H,22,26)
• InChIKey: WGFDIJAIRQWARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-{4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2H-phthalazin-1-one
• Synonyms: 4-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.0
• LOG S: -2.34
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 99.8543 cm^3
• Polarizability: 36.34821 Å^3
• Polar Surface Area: 112.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.809121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72166836
• LogD (pH = 7.4): -0.72177476
• Log P: -0.72162426