4-{4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}butyl benzoate

• ChemBase编号: 638786
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1c(N2CC(CC2)CN)cnn(c1=O)CCCCOC(=O)c1ccccc1
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)CCCCOC(=O)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c21-13-16-8-10-23(15-16)18-12-19(25)24(22-14-18)9-4-5-11-27-20(26)17-6-2-1-3-7-17/h1-3,6-7,12,14,16H,4-5,8-11,13,15,21H2
• InChIKey: DKARRFQTJNXGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}butyl benzoate
• IUPAC传统名: 4-{4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1-yl}butyl benzoate
• 别名: 4-[4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1(6H)-yl]butyl benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7698394
• LogD (pH = 7.4): -1.3347315
• Log P: 1.2536132
• 摩尔折射率: 105.6761 cm^3
• 极化性: 39.75393 Å^3
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 9