N-({7-[(2-hydroxy-3-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: 533625
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)O)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C21H24N6O3/c1-30-17-7-4-5-15(20(17)28)14-26-10-8-18-24-25-19(27(18)12-11-26)13-23-21(29)16-6-2-3-9-22-16/h2-7,9,28H,8,10-14H2,1H3,(H,23,29)
• InChIKey: QWGJMPVOCIWBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-hydroxy-3-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-3-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-3-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: 9.335693
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3035545
• LogD (pH = 7.4): -0.55481535
• Log P: 0.15022479
• 摩尔折射率: 113.1683 cm^3
• 极化性: 42.230972 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: 0.01
• LOG S: -3.18
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5