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

• ChemBase编号: 613421
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-21(2)15-11-18(24)23(20-12-15)13-19(25)22(3)17-10-6-8-14-7-4-5-9-16(14)17/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3
• InChIKey: HMHQHAITQXPYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570427
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.433985
• LogD (pH = 7.4): 1.4339852
• Log P: 1.4339852
• 摩尔折射率: 99.0464 cm^3
• 极化性: 36.77225 Å^3
• 极化表面积: 56.22 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: 0.69
• LOG S: -2.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4