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

• ChemBase编号: 633280
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-13-10-14(2)22(20-13)9-8-21(3)17(24)12-23-18(25)16-7-5-4-6-15(16)11-19-23/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: WITNPVKJPVMZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.631945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8894917
• LogD (pH = 7.4): 0.89243263
• Log P: 0.89247024
• 摩尔折射率: 107.508 cm^3
• 极化性: 35.35167 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: 0.97
• LOG S: -2.5
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5