2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 480083
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-13-15-5-2-3-6-16(15)18(25)23(20-13)11-17(24)21-7-4-8-22-12-19-9-14(22)10-21/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
• InChIKey: YPOGZAXDWNJIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-2-oxoethyl]-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.555531
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6598993
• LogD (pH = 7.4): -0.2172564
• Log P: -0.18478192
• 摩尔折射率: 93.8312 cm^3
• 极化性: 34.78842 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.74
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2