5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(2-methylnaphthalen-1-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 682977
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(=O)cc(N2CC(CC2)CN)cn1)Cc1c2c(ccc1C)cccc2
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-15-6-7-17-4-2-3-5-19(17)20(15)14-25-21(26)10-18(12-23-25)24-9-8-16(11-22)13-24/h2-7,10,12,16H,8-9,11,13-14,22H2,1H3
• InChIKey: GKEYNVQTBDGFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(2-methylnaphthalen-1-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(2-methylnaphthalen-1-yl)methyl]pyridazin-3-one
• 别名: 5-[3-(aminomethyl)-1-pyrrolidinyl]-2-[(2-methyl-1-naphthyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92498904
• LogD (pH = 7.4): -0.48988044
• Log P: 2.0984643
• 摩尔折射率: 106.1558 cm^3
• 极化性: 40.940956 Å^3
• 极化表面积: 61.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.68
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4