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)-2-methylpropanamide

• ChemBase ID: 461217
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-15-6-7-16(26-15)12-23-9-8-17-21-22-18(24(17)11-10-23)14(4)20-19(25)13(2)3/h6-7,13-14H,5,8-12H2,1-4H3,(H,20,25)
• InChIKey: MCJVYBSWLICPBO-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)-2-methylpropanamide
• 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)-2-methylpropanamide
• 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)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.663281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6585065
• LogD (pH = 7.4): 1.0504235
• Log P: 1.5349226
• Molar Refractivity: 102.3425 cm^3
• Polarizability: 38.44358 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: 0.75
• LOG S: -3.52
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4