5-(dimethylamino)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 516278
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1c(=O)n(ncc1N(C)C)CCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C12H17N5O/c1-10-4-5-16(14-10)6-7-17-12(18)8-11(9-13-17)15(2)3/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: ZXIBVYULXDFHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(3-methylpyrazol-1-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.037777077
• LogD (pH = 7.4): -0.03673578
• Log P: -0.03672249
• 摩尔折射率: 82.1357 cm^3
• 极化性: 25.751371 Å^3
• 极化表面积: 53.73 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: 0
• Log P: -0.04
• LOG S: -2.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4