[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](ethyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 457842
• 分子式: C15H26ClN3O
• 平均质量: 299.83944
• 单一同位素质量: 299.17644015
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CC1OCCCC1)CC
• Canonical SMILES: CCN(Cc1c(CC)nn(c1Cl)C)CC1CCCCO1
• InChI: InChI=1S/C15H26ClN3O/c1-4-14-13(15(16)18(3)17-14)11-19(5-2)10-12-8-6-7-9-20-12/h12H,4-11H2,1-3H3
• InChIKey: QLPIPTGMAXBYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](ethyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](ethyl)(oxan-2-ylmethyl)amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0501627
• LogD (pH = 7.4): 2.5160868
• Log P: 2.7134297
• 摩尔折射率: 95.1327 cm^3
• 极化性: 32.469322 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.97
• LOG S: -2.92
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6