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

• ChemBase ID: 349212
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1cocc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cocc1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H33N5O2/c1-17(2)11-22(26-25(31)21-13-18(3)12-19(4)14-21)24-28-27-23-5-7-29(8-9-30(23)24)15-20-6-10-32-16-20/h6,10,12-14,16-17,22H,5,7-9,11,15H2,1-4H3,(H,26,31)
• InChIKey: TXWFMULWQGCNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7074796
• LogD (pH = 7.4): 3.3783855
• Log P: 3.784443
• Molar Refractivity: 128.0164 cm^3
• Polarizability: 47.726685 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.22
• LOG S: -5.23
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6