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

• ChemBase编号: 284357
• 分子式: C10H19N5
• 平均质量: 209.29136
• 单一同位素质量: 209.16404563
• SMILES: c1(n(c(nn1)C)C)CN(C1CCNC1)C
• Canonical SMILES: CN(C1CNCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C10H19N5/c1-8-12-13-10(15(8)3)7-14(2)9-4-5-11-6-9/h9,11H,4-7H2,1-3H3
• InChIKey: AOIGVSOJADGOTC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18325772
• PubChem SID: 180669888
• PubChem CID: 63301337

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4156723
• LogD (pH = 7.4): -4.16262
• Log P: -1.1605734
• 摩尔折射率: 61.7271 cm^3
• 极化性: 23.159466 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.062

产品相关信息

• 纯度: 95%