[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 539342
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1cnc2n1cccc2)C)Cl)C
• InChI: InChI=1S/C16H20ClN5/c1-4-14-13(16(17)21(3)19-14)11-20(2)10-12-9-18-15-7-5-6-8-22(12)15/h5-9H,4,10-11H2,1-3H3
• InChIKey: RLGAVCAEWNWYQM-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]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8397659
• LogD (pH = 7.4): 1.8690081
• Log P: 1.9242418
• 摩尔折射率: 101.8969 cm^3
• 极化性: 34.001476 Å^3
• 极化表面积: 38.36 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: 2.81
• LOG S: -2.91
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5