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

• ChemBase编号: 696794
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-23-18(26)8-7-15(22-23)19(27)24-10-9-16-20-21-17(25(16)12-11-24)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
• InChIKey: BJLVOIQDDNUQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49175245
• LogD (pH = 7.4): 0.49206442
• Log P: 0.4920684
• 摩尔折射率: 102.6449 cm^3
• 极化性: 37.507557 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.44
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3