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

• ChemBase编号: 757077
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-4-20-8-5-14(6-9-20)11-15(22)18-7-10-21-13(3)16(17)12(2)19-21/h14H,4-11H2,1-3H3,(H,18,22)
• InChIKey: VLWSJCCZCDJETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0885935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8349607
• LogD (pH = 7.4): -0.26417893
• Log P: 1.3899801
• 摩尔折射率: 101.951 cm^3
• 极化性: 34.83396 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: 2.47
• LOG S: -3.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6