N-(1,4-dimethyl-1H-pyrazol-5-yl)-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 547728
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(c(cnn1C)C)NC(=O)CC1N(C)CCCC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C)CC1CCCCN1C
• InChI: InChI=1S/C13H22N4O/c1-10-9-14-17(3)13(10)15-12(18)8-11-6-4-5-7-16(11)2/h9,11H,4-8H2,1-3H3,(H,15,18)
• InChIKey: UMSFJBYFAYFFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-2-(1-methyl-2-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.153187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0175474
• LogD (pH = 7.4): -0.5413291
• Log P: 1.2801731
• 摩尔折射率: 84.0595 cm^3
• 极化性: 27.393505 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3