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

• ChemBase编号: 429829
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n12c(nnc1CCN(C(=O)c1nn(c(=O)cc1)C)CC2)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c1-22-16(25)8-7-14(21-22)18(26)23-10-9-15-19-20-17(24(15)12-11-23)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
• InChIKey: SRXVOTBESHRYOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55928934
• LogD (pH = 7.4): 0.55943227
• Log P: 0.5594341
• 摩尔折射率: 108.5839 cm^3
• 极化性: 36.40792 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.69
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2