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

• ChemBase编号: 669841
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H27N7O2/c1-13-10-20-15(14(2)17(13)27-3)11-21-18(26)16-12-25(23-22-16)9-8-24-6-4-19-5-7-24/h10,12,19H,4-9,11H2,1-3H3,(H,21,26)
• InChIKey: FXMDALGLGUTNOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.601773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6808789
• LogD (pH = 7.4): -1.4612712
• Log P: 0.42055696
• 摩尔折射率: 114.1751 cm^3
• 极化性: 39.011204 Å^3
• 极化表面积: 97.2 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: 7
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.19
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7