[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 373382
• 分子式: C13H22N6
• 平均质量: 262.35398
• 单一同位素质量: 262.19059473
• SMILES: c1(ncnn1CC)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CCn1ncnc1CN(CCCc1nccn1C)C
• InChI: InChI=1S/C13H22N6/c1-4-19-13(15-11-16-19)10-17(2)8-5-6-12-14-7-9-18(12)3/h7,9,11H,4-6,8,10H2,1-3H3
• InChIKey: RVNLNEIKQHLDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9947243
• LogD (pH = 7.4): 0.16498825
• Log P: 0.51447695
• 摩尔折射率: 87.9993 cm^3
• 极化性: 28.682981 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.49
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7