5-(dimethylamino)-2-[(3-phenylphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 737178
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1c(=O)n(ncc1N(C)C)Cc1cc(c2ccccc2)ccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O/c1-21(2)18-12-19(23)22(20-13-18)14-15-7-6-10-17(11-15)16-8-4-3-5-9-16/h3-13H,14H2,1-2H3
• InChIKey: CBNQGUIPUXWCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(3-phenylphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(3-phenylphenyl)methyl]pyridazin-3-one
• 别名: 2-(3-biphenylylmethyl)-5-(dimethylamino)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9740236
• LogD (pH = 7.4): 2.9740248
• Log P: 2.974025
• 摩尔折射率: 94.3006 cm^3
• 极化性: 36.31348 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4