2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

• ChemBase编号: 562175
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c25-19(22-17-8-7-15-5-1-2-6-16(15)11-17)14-24-20(26)12-18(13-21-24)23-9-3-4-10-23/h1-2,5-6,12-13,17H,3-4,7-11,14H2,(H,22,25)
• InChIKey: BDZFJHFSAYJYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-(1,2,3,4-tetrahydro-2-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.205207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.460199
• LogD (pH = 7.4): 1.4601992
• Log P: 1.4601992
• 摩尔折射率: 101.8447 cm^3
• 极化性: 37.963596 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.85
• LOG S: -2.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4