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

• ChemBase编号: 409080
• 分子式: C15H27ClN4
• 平均质量: 298.85468
• 单一同位素质量: 298.19242456
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(CC1)N(C)C)Cl)C
• InChI: InChI=1S/C15H27ClN4/c1-5-14-13(15(16)19(4)17-14)11-20-9-6-7-12(8-10-20)18(2)3/h12H,5-11H2,1-4H3
• InChIKey: IMWIPTVANGXHTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5426934
• LogD (pH = 7.4): -0.74751747
• Log P: 2.0376327
• 摩尔折射率: 97.6241 cm^3
• 极化性: 33.296486 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4