N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-2-yl)acetamide

• ChemBase编号: 700445
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1n(c(c(c1C)CCNC(=O)CC1N(CCC1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CC1CCCN1C)C
• InChI: InChI=1S/C16H28N4O/c1-5-20-13(3)15(12(2)18-20)8-9-17-16(21)11-14-7-6-10-19(14)4/h14H,5-11H2,1-4H3,(H,17,21)
• InChIKey: HLZKOLATUGTLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.9204235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.490124
• LogD (pH = 7.4): -1.266148
• Log P: 0.9161973
• 摩尔折射率: 97.463 cm^3
• 极化性: 32.839886 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.96
• LOG S: -2.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6