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

• ChemBase ID: 485177
• Molecular Formular: C25H33N5O4
• Molecular Mass: 467.56062
• Monoisotopic Mass: 467.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cccc(c1CN1CCn2c(CC1)nnc2C(NC(=O)c1ccco1)CC(C)C)OC
• InChI: InChI=1S/C25H33N5O4/c1-17(2)15-19(26-25(31)22-9-6-14-34-22)24-28-27-23-10-11-29(12-13-30(23)24)16-18-20(32-3)7-5-8-21(18)33-4/h5-9,14,17,19H,10-13,15-16H2,1-4H3,(H,26,31)
• InChIKey: DFSMCDVSKBUJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2,6-dimethoxyphenyl)methyl]-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-[(2,6-dimethoxyphenyl)methyl]-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-(2,6-dimethoxybenzyl)-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: 13.983332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5892471
• LogD (pH = 7.4): 2.119893
• Log P: 2.3622587
• Molar Refractivity: 130.7379 cm^3
• Polarizability: 49.26814 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.23
• LOG S: -4.3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6