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

• ChemBase编号: 341388
• 分子式: C17H25ClN4
• 平均质量: 320.8602
• 单一同位素质量: 320.1767745
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(Cc1nccc(c1)C)C)C)Cl)C
• InChI: InChI=1S/C17H25ClN4/c1-6-16-15(17(18)22(5)20-16)11-21(4)13(3)10-14-9-12(2)7-8-19-14/h7-9,13H,6,10-11H2,1-5H3
• InChIKey: VORUZMZHOZZJFZ-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](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.176686
• LogD (pH = 7.4): 2.871506
• Log P: 3.2487457
• 摩尔折射率: 103.6213 cm^3
• 极化性: 35.513966 Å^3
• 极化表面积: 33.95 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: 3.18
• LOG S: -1.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6