2-[6-(dimethylamino)pyridazin-3-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 764354
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(c2nnc(N(C)C)cc2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CN(c1ccc(nn1)c1ccccc1C(=O)N(C(C)C)C(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)23(14(3)4)19(24)16-10-8-7-9-15(16)17-11-12-18(21-20-17)22(5)6/h7-14H,1-6H3
• InChIKey: LQPAANGNPBAVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(dimethylamino)pyridazin-3-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[6-(dimethylamino)pyridazin-3-yl]-N,N-diisopropylbenzamide
• 别名: 2-[6-(dimethylamino)pyridazin-3-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3521557
• LogD (pH = 7.4): 3.3560886
• Log P: 3.356139
• 摩尔折射率: 100.4773 cm^3
• 极化性: 38.21927 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5