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

• ChemBase编号: 756598
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CN1CCCC1)C
• Canonical SMILES: CN(C(=O)CN1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H24N4O/c1-11-13(12(2)16-15-11)6-9-17(3)14(19)10-18-7-4-5-8-18/h4-10H2,1-3H3,(H,15,16)
• InChIKey: RJZIOBLTPAFTOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1611886
• LogD (pH = 7.4): -0.38892236
• Log P: 0.36260957
• 摩尔折射率: 78.0255 cm^3
• 极化性: 29.239399 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5