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

• ChemBase编号: 371243
• 分子式: C15H27ClN4
• 平均质量: 298.85468
• 单一同位素质量: 298.19242456
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCC(N1CCCC1)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CCC(N1CCCC1)C
• InChI: InChI=1S/C15H27ClN4/c1-12(20-8-5-6-9-20)7-10-18(3)11-14-13(2)17-19(4)15(14)16/h12H,5-11H2,1-4H3
• InChIKey: SXAKGRQTORLTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3322062
• LogD (pH = 7.4): -1.0175261
• Log P: 1.6939049
• 摩尔折射率: 97.7458 cm^3
• 极化性: 33.296772 Å^3
• 极化表面积: 24.3 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: 2.83
• LOG S: -2.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6