6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 831251
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18-9-7-15(20-23-18)19(27)24-11-10-17-22-21-16(25(17)13-12-24)8-6-14-4-2-1-3-5-14/h1-5,7,9H,6,8,10-13H2,(H,23,26)
• InChIKey: NHPOQQSSYXQCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2H-pyridazin-3-one
• Synonyms: 6-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71240515
• LogD (pH = 7.4): 0.7110154
• Log P: 0.712961
• Molar Refractivity: 102.3492 cm^3
• Polarizability: 37.43548 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -3.0
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4