2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 697394
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H19N5O4/c24-16(12-23-17(25)14-4-1-6-22(14)13-19-23)20-7-3-8-21(10-9-20)18(26)15-5-2-11-27-15/h1-2,4-6,11,13H,3,7-10,12H2
• InChIKey: GGVYQMPNYHFGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.598537
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.903765
• LogD (pH = 7.4): -0.9036226
• Log P: -0.90362084
• Molar Refractivity: 96.1502 cm^3
• Polarizability: 35.513123 Å^3
• Polar Surface Area: 91.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -2.9
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3