N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 423164
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1n[nH]c(=O)cc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C15H21N7O2/c1-9(2)13(17-15(24)10-3-4-12(23)20-18-10)14-21-19-11-5-6-16-7-8-22(11)14/h3-4,9,13,16H,5-8H2,1-2H3,(H,17,24)(H,20,23)
• InChIKey: BRKKMCNLEPDTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.766207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8515427
• LogD (pH = 7.4): -2.3645334
• Log P: -1.1605668
• Molar Refractivity: 89.7534 cm^3
• Polarizability: 33.09096 Å^3
• Polar Surface Area: 113.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.04
• LOG S: -2.04
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 4