2-(cyclopropylmethyl)-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 860367
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CC1CC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-19(10-9-14-5-3-2-4-6-14)16-11-17(21)20(18-12-16)13-15-7-8-15/h2-6,11-12,15H,7-10,13H2,1H3
• InChIKey: SWXZDFDTUKHHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-(cyclopropylmethyl)-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3960357
• LogD (pH = 7.4): 2.396038
• Log P: 2.396038
• 摩尔折射率: 85.8614 cm^3
• 极化性: 31.881172 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6