2-methoxy-4-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine

• ChemBase编号: 556755
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(nnc1CCN(C(=O)c1cc(ncc1)OC)CC2)Cc1cnccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-27-18-12-15(4-7-21-18)19(26)24-8-5-16-22-23-17(25(16)10-9-24)11-14-3-2-6-20-13-14/h2-4,6-7,12-13H,5,8-11H2,1H3
• InChIKey: BTIDNNCSHZCSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-4-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• 别名: 7-(2-methoxyisonicotinoyl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08078854
• LogD (pH = 7.4): 0.23546624
• Log P: 0.23796594
• 摩尔折射率: 101.293 cm^3
• 极化性: 37.43779 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.8
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4