1-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 369481
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C15H22N6O2/c1-10-7-17-12(11(2)14(10)23-4)8-20(3)15(22)13-9-21(6-5-16)19-18-13/h7,9H,5-6,8,16H2,1-4H3
• InChIKey: BKEGJYFWFPCBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5860252
• LogD (pH = 7.4): -1.8645927
• Log P: 0.36453307
• 摩尔折射率: 98.2471 cm^3
• 极化性: 32.697765 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.75
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6