N-cycloheptyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 723894
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)NC2CCCCCC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)NC1CCCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-20-16(23)12-15(13-18-20)21-8-10-22(11-9-21)17(24)19-14-6-4-2-3-5-7-14/h12-14H,2-11H2,1H3,(H,19,24)
• InChIKey: TWQZUNKGGXTTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-cycloheptyl-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-cycloheptyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.143038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8103088
• LogD (pH = 7.4): 0.81031007
• Log P: 0.81031007
• 摩尔折射率: 94.0617 cm^3
• 极化性: 35.05952 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.64
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2