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

• ChemBase编号: 535476
• 分子式: C10H20N4
• 平均质量: 196.2926
• 单一同位素质量: 196.16879666
• SMILES: c1(n(cnn1)C)C(NC(CC)CC)C
• Canonical SMILES: CCC(NC(c1nncn1C)C)CC
• InChI: InChI=1S/C10H20N4/c1-5-9(6-2)12-8(3)10-13-11-7-14(10)4/h7-9,12H,5-6H2,1-4H3
• InChIKey: UAUGLAAPQAKQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl](pentan-3-yl)amine
• IUPAC传统名: [1-(4-methyl-1,2,4-triazol-3-yl)ethyl](pentan-3-yl)amine
• 别名: (1-ethylpropyl)[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.472028
• LogD (pH = 7.4): 0.25485623
• Log P: 1.1367075
• 摩尔折射率: 59.41 cm^3
• 极化性: 22.436996 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: 0.08
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5