2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 448438
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1c(=O)n(ncc1N(C)C)CCCN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H26ClN5O/c1-22(2)18-14-19(26)25(21-15-18)8-4-7-23-9-11-24(12-10-23)17-6-3-5-16(20)13-17/h3,5-6,13-15H,4,7-12H2,1-2H3
• InChIKey: UUAAYCDYQGPHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• Log P: 2.66
• LOG S: -4.21
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 108.7897 cm^3
• 极化性: 40.177803 Å^3
• 极化表面积: 42.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19414951
• LogD (pH = 7.4): 1.5214592
• Log P: 2.023215