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

• ChemBase编号: 556408
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)O)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C21H24N6O3/c1-30-16-6-5-15(18(28)12-16)14-26-9-7-19-24-25-20(27(19)11-10-26)13-23-21(29)17-4-2-3-8-22-17/h2-6,8,12,28H,7,9-11,13-14H2,1H3,(H,23,29)
• InChIKey: XYJJDTDGPXAAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-hydroxy-4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({7-[(2-hydroxy-4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-{[7-(2-hydroxy-4-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.0416765
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2794635
• LogD (pH = 7.4): -0.5591762
• Log P: -0.12724179
• 摩尔折射率: 113.1683 cm^3
• 极化性: 42.2295 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5