N-{[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 316089
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnc1CCN(Cc1cnccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-6-2-1-3-7-17)22-14-19-24-23-18-8-10-25(11-12-26(18)19)15-16-5-4-9-21-13-16/h1-7,9,13H,8,10-12,14-15H2,(H,22,27)
• InChIKey: CXTAEMNCJMNMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-{[7-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9017156
• LogD (pH = 7.4): -0.13195905
• Log P: 0.57680786
• 摩尔折射率: 105.0962 cm^3
• 极化性: 39.069305 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5