2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]-N-(propan-2-yl)acetamide

• ChemBase编号: 789948
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(=O)NC(C)C)C
• InChI: InChI=1S/C13H22N4O2/c1-5-6-10-7-11(17(4)16-10)13(19)14-8-12(18)15-9(2)3/h7,9H,5-6,8H2,1-4H3,(H,14,19)(H,15,18)
• InChIKey: WOBSVLUQPKJSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[(2-methyl-5-propylpyrazol-3-yl)formamido]acetamide
• 别名: N-[2-(isopropylamino)-2-oxoethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.292172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33990622
• LogD (pH = 7.4): 0.33999658
• Log P: 0.33999777
• 摩尔折射率: 84.6043 cm^3
• 极化性: 27.635046 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.62
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6