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

• ChemBase编号: 421446
• 分子式: C13H20ClN5
• 平均质量: 281.7844
• 单一同位素质量: 281.14072335
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1Cl)C)CCn1cccn1
• InChI: InChI=1S/C13H20ClN5/c1-4-18(8-9-19-7-5-6-15-19)10-12-11(2)16-17(3)13(12)14/h5-7H,4,8-10H2,1-3H3
• InChIKey: OGOXNTJMKAJMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14553127
• LogD (pH = 7.4): 1.2291659
• Log P: 1.379317
• 摩尔折射率: 100.6425 cm^3
• 极化性: 29.628384 Å^3
• 极化表面积: 38.88 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: 2.18
• LOG S: -2.11
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6