2-methyl-5-{4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 679517
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O2/c1-22-19(26)14-16(15-21-22)23-10-12-25(13-11-23)20(27)17-6-2-3-7-18(17)24-8-4-5-9-24/h2-3,6-7,14-15H,4-5,8-13H2,1H3
• InChIKey: JYFRJMOHFNUFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[2-(1-pyrrolidinyl)benzoyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0438784
• LogD (pH = 7.4): 1.04435
• Log P: 1.0443561
• 摩尔折射率: 107.5132 cm^3
• 极化性: 38.899826 Å^3
• 极化表面积: 59.46 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: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.5
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3