5-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 845715
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-3-9-22-13(2)16(12-21-22)17(24)19-8-10-23-18(25)15-7-5-4-6-14(15)11-20-23/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,24)
• InChIKey: UQGOOAMLGQCGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.75228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5963094
• LogD (pH = 7.4): 1.5963532
• Log P: 1.596354
• 摩尔折射率: 108.464 cm^3
• 极化性: 35.146183 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: 0.6
• LOG S: -2.18
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6