1-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 500161
• 分子式: C11H22N6O
• 平均质量: 254.33198
• 单一同位素质量: 254.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCN(C)C)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCN(C)C)CC
• InChI: InChI=1S/C11H22N6O/c1-4-16(8-7-15(2)3)11(18)10-9-17(6-5-12)14-13-10/h9H,4-8,12H2,1-3H3
• InChIKey: JJARJVGVKXBUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.5717397
• LogD (pH = 7.4): -3.9886084
• Log P: -0.71745855
• 摩尔折射率: 82.5357 cm^3
• 极化性: 26.831795 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -2.06
• LOG S: -0.61
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7