2-methyl-5-(3-{[(pentan-3-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 433142
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1c(N2CC(CNC(CC)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCC(NCC1CCN(C1)c1cnn(c(=O)c1)C)CC
• InChI: InChI=1S/C15H26N4O/c1-4-13(5-2)16-9-12-6-7-19(11-12)14-8-15(20)18(3)17-10-14/h8,10,12-13,16H,4-7,9,11H2,1-3H3
• InChIKey: DYLPHGZOYOZHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[(pentan-3-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{3-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl}pyridazin-3-one
• 别名: 5-(3-{[(1-ethylpropyl)amino]methyl}-1-pyrrolidinyl)-2-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): -2.1179025
• LogD (pH = 7.4): -1.9831398
• Log P: 1.1221012
• 摩尔折射率: 83.0418 cm^3
• 极化性: 31.25522 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6