2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 552974
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-23-19(26)17-7-3-2-6-16(17)18(22-23)20(27)25-11-9-24(10-12-25)14-15-5-4-8-21-13-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: JCRZNGKKLJOCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
• 别名: 2-methyl-4-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17476715
• LogD (pH = 7.4): 0.9815517
• Log P: 1.0126342
• 摩尔折射率: 102.8093 cm^3
• 极化性: 38.57713 Å^3
• 极化表面积: 69.11 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: 0.28
• LOG S: -1.87
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3