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

• ChemBase ID: 487476
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O3/c1-2-31-18-8-5-6-16(21(18)29)15-27-11-9-19-25-26-20(28(19)13-12-27)14-24-22(30)17-7-3-4-10-23-17/h3-8,10,29H,2,9,11-15H2,1H3,(H,24,30)
• InChIKey: JRUHTQJFCPZTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3257065
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9448731
• LogD (pH = 7.4): -0.19631507
• Log P: 0.50194335
• Molar Refractivity: 117.9169 cm^3
• Polarizability: 44.06653 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.54
• LOG S: -3.75
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5