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

• ChemBase编号: 455791
• 分子式: C15H21ClN4
• 平均质量: 292.80704
• 单一同位素质量: 292.14547437
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(c1ccncc1)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(c1ccncc1)C)C)Cl)C
• InChI: InChI=1S/C15H21ClN4/c1-5-14-13(15(16)20(4)18-14)10-19(3)11(2)12-6-8-17-9-7-12/h6-9,11H,5,10H2,1-4H3
• InChIKey: VKIBPTMYSCQQMO-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-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1280446
• LogD (pH = 7.4): 2.326008
• Log P: 2.4168396
• 摩尔折射率: 94.4029 cm^3
• 极化性: 31.982344 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.2
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5