2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 480779
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n12c(nnc1CCN(C(=O)c1cc(=O)c(c[nH]1)OC)CC2)Cc1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-17-13-21-15(12-16(17)26)20(27)24-8-7-18-22-23-19(25(18)10-9-24)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,21,26)
• InChIKey: AHMPALCRGYANCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-methoxy-1H-pyridin-4-one
• 别名: 2-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.245483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37268636
• LogD (pH = 7.4): 0.36721364
• Log P: 0.373077
• 摩尔折射率: 107.1562 cm^3
• 极化性: 39.074 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.52
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4