2-methyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 587698
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H20N4O2S/c1-21-18(24)16-7-3-2-6-15(16)17(20-21)19(25)23-10-8-22(9-11-23)13-14-5-4-12-26-14/h2-7,12H,8-11,13H2,1H3
• InChIKey: YIHQGBVVCQSMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
• 别名: 2-methyl-4-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81701946
• LogD (pH = 7.4): 2.0442646
• Log P: 2.143188
• 摩尔折射率: 101.8561 cm^3
• 极化性: 38.14422 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3