[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 826290
• 分子式: C12H18ClN5
• 平均质量: 267.75782
• 单一同位素质量: 267.12507328
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1ncc[nH]1)C)Cl)C
• InChI: InChI=1S/C12H18ClN5/c1-4-10-9(12(13)18(3)16-10)7-17(2)8-11-14-5-6-15-11/h5-6H,4,7-8H2,1-3H3,(H,14,15)
• InChIKey: YVAFTTOVUXQRBB-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](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49676725
• LogD (pH = 7.4): 1.145267
• Log P: 1.1726335
• 摩尔折射率: 84.4228 cm^3
• 极化性: 27.8746 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.54
• LOG S: -1.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5