N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 679940
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(ncnn1CC)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: CCn1ncnc1CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C13H20N6/c1-3-19-13(14-10-16-19)9-18(12-4-5-12)8-11-6-15-17(2)7-11/h6-7,10,12H,3-5,8-9H2,1-2H3
• InChIKey: ASYFFULBPBZUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33672908
• LogD (pH = 7.4): 0.69664747
• Log P: 0.7038551
• 摩尔折射率: 97.481 cm^3
• 极化性: 28.025776 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.67
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6