N-(2-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

• ChemBase ID: 479102
• Molecular Formular: C20H28FN5O2
• Molecular Mass: 389.4670232
• Monoisotopic Mass: 389.22270338
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C20H28FN5O2/c1-14(2)20(27)22-8-6-18-23-24-19-7-9-25(10-11-26(18)19)13-15-4-5-16(21)17(12-15)28-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,22,27)
• InChIKey: MQGWDDURQZJADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(4-fluoro-3-methoxyphenyl)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-(2-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• Synonyms: N-{2-[7-(4-fluoro-3-methoxybenzyl)-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: 15.459036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92457145
• LogD (pH = 7.4): 0.81817424
• Log P: 1.4058714
• Molar Refractivity: 107.163 cm^3
• Polarizability: 40.171448 Å^3
• Polar Surface Area: 72.28 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: -0.06
• LOG S: -3.39
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5