N-{1-[7-(2-ethylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide

• ChemBase ID: 344371
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)CC(CC)CC)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C)CC
• InChI: InChI=1S/C22H35N5O2/c1-5-17(6-2)15-26-10-9-20-24-25-21(27(20)12-11-26)18(14-16(3)4)23-22(28)19-8-7-13-29-19/h7-8,13,16-18H,5-6,9-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: QTUIYUGOEDPHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(2-ethylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide
• IUPAC Traditional name: N-{1-[7-(2-ethylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide
• Synonyms: N-{1-[7-(2-ethylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.047646653
• LogD (pH = 7.4): 1.5990269
• Log P: 3.0865686
• Molar Refractivity: 116.1451 cm^3
• Polarizability: 43.828796 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -4.25
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6