2-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 540988
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H19N5O4/c24-16(11-23-18(26)15-3-1-5-22(15)13-19-23)20-6-2-7-21(9-8-20)17(25)14-4-10-27-12-14/h1,3-5,10,12-13H,2,6-9,11H2
• InChIKey: LZBZAENBLXQRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(furan-3-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-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[4-(3-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): -0.8237662
• LogD (pH = 7.4): -0.8236238
• Log P: -0.8236219
• Molar Refractivity: 96.2727 cm^3
• Polarizability: 35.509857 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: -0.53
• LOG S: -2.75
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3