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

• ChemBase ID: 413758
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C21H24N6O2/c28-18-6-2-1-4-17(18)15-26-11-8-20-25-24-19(27(20)13-12-26)7-10-23-21(29)16-5-3-9-22-14-16/h1-6,9,14,28H,7-8,10-13,15H2,(H,23,29)
• InChIKey: KUYHQCSZYPHAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{7-[(2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-{2-[7-(2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.198501
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.541018
• LogD (pH = 7.4): -0.88370657
• Log P: -0.23602177
• Molar Refractivity: 111.7765 cm^3
• Polarizability: 41.528843 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.43
• LOG S: -3.55
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6