N-({7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase ID: 650573
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n12c(nnc1CCN(C/C(=C/c1occc1)/C)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-17(14-19-8-5-13-29-19)16-26-10-9-20-24-25-21(27(20)12-11-26)15-23-22(28)18-6-3-2-4-7-18/h2-8,13-14H,9-12,15-16H2,1H3,(H,23,28)/b17-14+
• InChIKey: PIBQGSHQFVCKOT-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: N-({7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: N-({7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0687968
• LogD (pH = 7.4): 1.4639564
• Log P: 1.7080039
• Molar Refractivity: 114.2446 cm^3
• Polarizability: 42.196457 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -4.45
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6