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

• ChemBase编号: 591372
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-13-10-15-11-22(8-5-9-23(15)20-13)18(25)12-24-19(26)17-7-4-3-6-16(17)14(2)21-24/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3
• InChIKey: RUUVIVWFEDHOQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.555502
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26845878
• LogD (pH = 7.4): 0.2692324
• Log P: 0.26924226
• 摩尔折射率: 109.4746 cm^3
• 极化性: 36.53996 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: 0.57
• LOG S: -2.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2