[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase编号: 789486
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c(n(nc1C)CC)C)CNC(Cn1cncc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(Cn1ccnc1)C)C
• InChI: InChI=1S/C14H23N5/c1-5-19-13(4)14(12(3)17-19)8-16-11(2)9-18-7-6-15-10-18/h6-7,10-11,16H,5,8-9H2,1-4H3
• InChIKey: RZOIYQAYVSFHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3870676
• LogD (pH = 7.4): -0.4775999
• Log P: 0.9706961
• 摩尔折射率: 89.0585 cm^3
• 极化性: 29.478277 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 1.25
• LOG S: -1.17
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6