N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 544296
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-24-13-16(11-22-24)14-25(18-8-3-2-4-9-18)20(27)15-26-21(28)19-10-6-5-7-17(19)12-23-26/h5-7,10-13,18H,2-4,8-9,14-15H2,1H3
• InChIKey: UMSKEKXONSGDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.535888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2834811
• LogD (pH = 7.4): 2.2835605
• Log P: 2.2835615
• 摩尔折射率: 119.3046 cm^3
• 极化性: 40.2142 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5