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

• ChemBase ID: 344085
• Molecular Formular: C24H30N6O4
• Molecular Mass: 466.5328
• Monoisotopic Mass: 466.23285347
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C)OC
• InChI: InChI=1S/C24H30N6O4/c1-16(26-24(31)17-6-5-8-25-14-17)23-28-27-22-7-9-29(10-11-30(22)23)15-18-12-20(33-3)21(34-4)13-19(18)32-2/h5-6,8,12-14,16H,7,9-11,15H2,1-4H3,(H,26,31)
• InChIKey: AQJMZHNZUAFGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2,4,5-trimethoxyphenyl)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-(1-{7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-{1-[7-(2,4,5-trimethoxybenzyl)-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: 13.791163
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.97893864
• LogD (pH = 7.4): 0.4814623
• Log P: 0.67255825
• Molar Refractivity: 128.9797 cm^3
• Polarizability: 48.502556 Å^3
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.49
• LOG S: -3.61
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 5