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

• ChemBase编号: 738779
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c(n(nc1)C)C)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C13H21N5/c1-5-18-7-6-14-13(18)10-16(3)9-12-8-15-17(4)11(12)2/h6-8H,5,9-10H2,1-4H3
• InChIKey: OAFTULOFYRYTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.042038627
• LogD (pH = 7.4): 0.7618649
• Log P: 0.8017175
• 摩尔折射率: 85.1935 cm^3
• 极化性: 27.714432 Å^3
• 极化表面积: 38.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.38
• 极化表面积: 38.88 Å^2