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

• ChemBase编号: 284359
• 分子式: C11H21N5
• 平均质量: 223.31794
• 单一同位素质量: 223.1796957
• SMILES: c1(n(c(nn1)C)CC)CN(C1CCNC1)C
• Canonical SMILES: CCn1c(nnc1C)CN(C1CNCC1)C
• InChI: InChI=1S/C11H21N5/c1-4-16-9(2)13-14-11(16)8-15(3)10-5-6-12-7-10/h10,12H,4-8H2,1-3H3
• InChIKey: JQVFABRGIFHXQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392270
• PubChem SID: 180669890
• PubChem CID: 71873199

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.058671
• LogD (pH = 7.4): -3.8058095
• Log P: -0.8037655
• 摩尔折射率: 66.4757 cm^3
• 极化性: 24.99969 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.533

产品相关信息

• 纯度: 95%