N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 763441
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H19N3O3S/c1-15(2)10-16(15,11-4-3-9-23-11)14(22)17-7-8-19-13(21)6-5-12(20)18-19/h3-6,9H,7-8,10H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: XQLZISKHBDVEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.61762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0011374
• LogD (pH = 7.4): 1.0009073
• Log P: 1.0011404
• 摩尔折射率: 86.8505 cm^3
• 极化性: 33.079144 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.13
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5