N-(1-{7-[(3,4-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: 405246
• Molecular Formular: C25H33N5O4
• Molecular Mass: 467.56062
• Monoisotopic Mass: 467.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C25H33N5O4/c1-17(2)14-19(26-25(31)21-6-5-13-34-21)24-28-27-23-9-10-29(11-12-30(23)24)16-18-7-8-20(32-3)22(15-18)33-4/h5-8,13,15,17,19H,9-12,14,16H2,1-4H3,(H,26,31)
• InChIKey: MMHLLXVRQTYXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3,4-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-[(3,4-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-(3,4-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: 13.983333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04272575
• LogD (pH = 7.4): 1.7831379
• Log P: 2.3622587
• Molar Refractivity: 130.7379 cm^3
• Polarizability: 49.269173 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: 1.88
• LOG S: -4.14
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6