[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 443439
• 分子式: C12H20N6
• 平均质量: 248.3274
• 单一同位素质量: 248.17494467
• SMILES: c1(c(nn(c1)C)C)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C12H20N6/c1-5-18-9-13-14-12(18)8-16(3)6-11-7-17(4)15-10(11)2/h7,9H,5-6,8H2,1-4H3
• InChIKey: FWXANWLDVOXELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][(4-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66564536
• LogD (pH = 7.4): -0.23637114
• Log P: -0.22692528
• 摩尔折射率: 84.8515 cm^3
• 极化性: 26.840736 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.34
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5