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

• ChemBase编号: 316852
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ncc[nH]1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1[nH]ccn1
• InChI: InChI=1S/C15H25N5O/c1-5-20-13(3)14(12(2)18-20)10-19(8-9-21-4)11-15-16-6-7-17-15/h6-7H,5,8-11H2,1-4H3,(H,16,17)
• InChIKey: CLRYNNNHSGURPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20965861
• LogD (pH = 7.4): 0.6219126
• Log P: 0.6624361
• 摩尔折射率: 95.9318 cm^3
• 极化性: 32.09353 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -0.92
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8