N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 546841
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)CNC(=O)C)Cl)C
• InChI: InChI=1S/C15H25ClN4O/c1-4-14-13(15(16)19(3)18-14)10-20-7-5-6-12(9-20)8-17-11(2)21/h12H,4-10H2,1-3H3,(H,17,21)
• InChIKey: RAYUMSQMFPWRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0962379
• LogD (pH = 7.4): 0.59034026
• Log P: 1.0256459
• 摩尔折射率: 97.0732 cm^3
• 极化性: 33.000023 Å^3
• 极化表面积: 50.16 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: 1.04
• LOG S: -2.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5