N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

• ChemBase ID: 335622
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-15-6-7-16(26-15)12-23-9-8-17-21-22-18(24(17)11-10-23)13(2)20-19(25)14-4-5-14/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,20,25)
• InChIKey: PPGWIQCWKRMONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• Synonyms: N-(1-{7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.557401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1222323
• LogD (pH = 7.4): 0.58669674
• Log P: 1.0711967
• Molar Refractivity: 100.5403 cm^3
• Polarizability: 37.722374 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: 0.27
• LOG S: -3.42
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5