N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 859812
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-5-10-24-15(4)18(14(3)22-24)11-21-19(26)12-25-20(27)17-9-7-6-8-16(17)13(2)23-25/h6-9H,5,10-12H2,1-4H3,(H,21,26)
• InChIKey: RLDIQNTTZPKEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.840864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3140879
• LogD (pH = 7.4): 1.3159975
• Log P: 1.3160219
• 摩尔折射率: 116.2263 cm^3
• 极化性: 38.94211 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6