2-[(4-tert-butylphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 629731
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H30N4O/c1-21(2,3)18-8-6-17(7-9-18)16-25-20(26)14-19(15-22-25)24-11-5-10-23(4)12-13-24/h6-9,14-15H,5,10-13,16H2,1-4H3
• InChIKey: YPKWKBHSPDTOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-tert-butylphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-tert-butylphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-(4-tert-butylbenzyl)-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3508515
• LogD (pH = 7.4): 1.298679
• Log P: 2.7789352
• 摩尔折射率: 108.7458 cm^3
• 极化性: 40.774788 Å^3
• 极化表面积: 39.15 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: 3.27
• LOG S: -4.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4