5-(dimethylamino)-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 600468
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-21(2)16-12-18(24)23(20-13-16)14-19(25)22-10-4-3-6-15(22)8-9-17-7-5-11-26-17/h5,7,11-13,15H,3-4,6,8-10,14H2,1-2H3
• InChIKey: WIWLCWLYEBHTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.583194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0014367
• LogD (pH = 7.4): 2.0014367
• Log P: 2.0014367
• 摩尔折射率: 105.0767 cm^3
• 极化性: 39.20908 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6