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

• ChemBase编号: 567947
• 分子式: C13H20ClN5
• 平均质量: 281.7844
• 单一同位素质量: 281.14072335
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CCn1cncc1)C
• Canonical SMILES: CCc1nn(c(c1CN(CCn1cncc1)C)Cl)C
• InChI: InChI=1S/C13H20ClN5/c1-4-12-11(13(14)18(3)16-12)9-17(2)7-8-19-6-5-15-10-19/h5-6,10H,4,7-9H2,1-3H3
• InChIKey: UTDHPPDKLYOYNX-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][2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26824695
• LogD (pH = 7.4): 1.2171593
• Log P: 1.4003909
• 摩尔折射率: 89.4689 cm^3
• 极化性: 29.633854 Å^3
• 极化表面积: 38.88 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: 1.79
• LOG S: -1.78
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6